Structural Complex
Chemical ID: A1BK1
IUPAC Name: N-[17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-N-methyl-2-{4-[(Z)-phenyldiazenyl]phenyl}acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccc(/N=N\c2ccccc2)cc1)N[C@@H]1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChI: InChI=1S/C34H36N4O2/c39-31(19-22-11-13-26(14-12-22)37-36-25-6-2-1-3-7-25)35-28-16-15-27-29-20-24-5-4-8-30-32(24)34(27,33(28)40-30)17-18-38(29)21-23-9-10-23/h1-8,11-14,23,27-29,33H,9-10,15-21H2,(H,35,39)/b37-36-/t27-,28+,29+,33-,34-/m0/s1
InChI Key: JQXURHFTAZGVCC-BKZPHURHSA-N
Physiochemical Descriptor:
Formula: C35 H38 N4 O4
Molecular weight: 578.701
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 43
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-N-methyl-2-{4-[(Z)-phenyldiazenyl]phenyl}acetamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-~{N}-methyl-2-[4-[(~{Z})-phenyldiazenyl]phenyl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Cc1ccc(\N=N/c2ccccc2)cc1)N(C)C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45
InChI InChI 1.06 InChI=1S/C35H38N4O4/c1-38(30(41)19-22-9-12-26(13-10-22)37-36-25-5-3-2-4-6-25)27-15-16-35(42)29-20-24-11-14-28(40)32-31(24)34(35,33(27)43-32)17-18-39(29)21-23-7-8-23/h2-6,9-14,23,27,29,33,40,42H,7-8,15-21H2,1H3/b37-36-/t27-,29-,33+,34+,35-/m1/s1
InChIKey InChI 1.06 XGKBJXQRSROSEG-REVHYPMNSA-N
SMILES_CANONICAL CACTVS 3.385 CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45)C(=O)Cc7ccc(cc7)N=Nc8ccccc8
SMILES CACTVS 3.385 CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45)C(=O)Cc7ccc(cc7)N=Nc8ccccc8
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN([C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O)C(=O)Cc7ccc(cc7)/N=N\c8ccccc8
SMILES OpenEye OEToolkits 3.1.0.0 CN(C1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC6)O)O)C(=O)Cc7ccc(cc7)N=Nc8ccccc8
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