Structural Complex
Chemical ID: A1I47
IUPAC Name: 4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCOc1ccc2c(c1)NC[C@@H]1CCCN1C2=O)Nc1ccc(N2CCNCC2)cc1
InChI: InChI=1S/C26H33N5O3/c32-25(29-19-5-7-20(8-6-19)30-14-11-27-12-15-30)4-2-16-34-22-9-10-23-24(17-22)28-18-21-3-1-13-31(21)26(23)33/h5-10,17,21,27-28H,1-4,11-16,18H2,(H,29,32)/t21-/m0/s1
InChI Key: DGGADQIONTWJLX-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C28 H37 N5 O5
Molecular weight: 523.624
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H37N5O5/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26(34)6-4-16-38-25-18-22-21(17-24(25)37-2)28(36)33-11-3-5-23(33)27(35)30-22/h7-10,17-18,23,27,30,35H,3-6,11-16H2,1-2H3,(H,29,34)/t23-,27-/m0/s1
InChIKey InChI 1.06 YIRFQMMIJFIHKS-HOFKKMOUSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5
SMILES CACTVS 3.385 COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5[C@@H](N4)O
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCCC5C(N4)O
Feedback Form
Name
Email
Institute
Feedback