Structural Complex
Chemical ID: U00
IUPAC Name: 3-(4-{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepan-1-yl)propyl 3,4-dimethoxy-5-[(4-nitrophenyl)methoxy]benzoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(OCCCN1CCCN(CCCOC(=O)c2cccc(OCc3ccccc3)c2)CC1)c1ccccc1
InChI: InChI=1S/C32H38N2O5/c35-31(28-13-5-2-6-14-28)37-23-9-19-33-17-8-18-34(22-21-33)20-10-24-38-32(36)29-15-7-16-30(25-29)39-26-27-11-3-1-4-12-27/h1-7,11-16,25H,8-10,17-24,26H2
InChI Key: QTRGXAAJBCMBPV-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C37 H47 N3 O12
Molecular weight: 725.782
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 0
Rotatable Bonds: 24
Heavy Atoms: 52
Systematic name
Program Version Descriptor
ACDLabs 14.52 3-(4-{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepan-1-yl)propyl 3,4-dimethoxy-5-[(4-nitrophenyl)methoxy]benzoate
OpenEye OEToolkits 3.1.0.0 3-[4-[3-[3,4-dimethoxy-5-[(4-nitrophenyl)methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [O-][N+](=O)c1ccc(cc1)COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChI InChI 1.06 InChI=1S/C37H47N3O12/c1-45-30-21-27(22-31(46-2)34(30)48-4)36(41)50-19-7-15-38-13-6-14-39(18-17-38)16-8-20-51-37(42)28-23-32(47-3)35(49-5)33(24-28)52-25-26-9-11-29(12-10-26)40(43)44/h9-12,21-24H,6-8,13-20,25H2,1-5H3
InChIKey InChI 1.06 FYJNHJQOMBDFFA-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N+]([O-])=O)c3)CC2
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N+]([O-])=O)c3)CC2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N+](=O)[O-])OC)OC
SMILES OpenEye OEToolkits 3.1.0.0 COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N+](=O)[O-])OC)OC
Feedback Form
Name
Email
Institute
Feedback