Structural Complex
Chemical ID: A1I46
IUPAC Name: 4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[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)N=C[C@@H]1CCCN1C2=O)Nc1ccc(N2CCNCC2)cc1
InChI: InChI=1S/C26H31N5O3/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/h5-10,17-18,21,27H,1-4,11-16H2,(H,29,32)/t21-/m0/s1
InChI Key: IXQZXSBHEZUQBH-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C28 H35 N5 O4
Molecular weight: 505.609
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[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/C28H35N5O4/c1-31-12-14-32(15-13-31)21-9-7-20(8-10-21)30-27(34)6-4-16-37-26-18-24-23(17-25(26)36-2)28(35)33-11-3-5-22(33)19-29-24/h7-10,17-19,22H,3-6,11-16H2,1-2H3,(H,30,34)
InChIKey InChI 1.06 JXQXXIXJPNRKQK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5
SMILES CACTVS 3.385 COc1cc2C(=O)N3CCC[CH]3C=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]5C=N4
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCCC5C=N4
Feedback Form
Name
Email
Institute
Feedback