Structural Complex
Chemical ID: 06J
IUPAC Name: (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCc2c1cc1n2-c2cccc(c2)NC[C@H]2CCCN2CCC1
InChI: InChI=1S/C22H27N3O/c26-22-10-2-9-21-20(22)14-18-7-3-11-24-12-4-8-19(24)15-23-16-5-1-6-17(13-16)25(18)21/h1,5-6,13-14,19,23H,2-4,7-12,15H2/t19-/m1/s1
InChI Key: DSBPNSJRUJVYKB-LJQANCHMSA-N
Physiochemical Descriptor:
Formula: C26 H34 N4 O2
Molecular weight: 434.574
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 32
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
SMILES_CANONICAL CACTVS 3.370 Cc1c2CCCN3CCC[C@@H]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
SMILES CACTVS 3.370 Cc1c2CCCN3CCC[CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
SMILES_CANONICAL OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC[C@H]5CCCN5CCC2)C(=O)N
SMILES OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NCC5CCCN5CCC2)C(=O)N
InChI InChI 1.03 InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1
InChIKey InChI 1.03 WQTXERXALASGRT-GOSISDBHSA-N
Chemical Database Mapping
Database Reference ID
PubChem 53326941
ZINC ZINC000066156802
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