Structural Complex
Chemical ID: YW1
IUPAC Name: 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccc2c3cc(-c4cnoc4)ccc3n(CC3CC3)c2c1)N1CCOCC1
InChI: InChI=1S/C24H23N3O3/c28-24(26-7-9-29-10-8-26)18-3-5-20-21-11-17(19-13-25-30-15-19)4-6-22(21)27(23(20)12-18)14-16-1-2-16/h3-6,11-13,15-16H,1-2,7-10,14H2
InChI Key: DLSSUPKYGHNEAK-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H32 N4 O4
Molecular weight: 500.589
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
OpenEye OEToolkits 2.0.7 9-(cyclopropylmethyl)-7-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]carbonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-1-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Cc1noc(C)c1c1cc(C(N)=O)c2c(c1)c1ccc(cc1n2CC1CC1)C(=O)N1CC(C)OC(C)C1
InChI InChI 1.03 InChI=1S/C29H32N4O4/c1-15-12-32(13-16(2)36-15)29(35)20-7-8-22-23-9-21(26-17(3)31-37-18(26)4)10-24(28(30)34)27(23)33(25(22)11-20)14-19-5-6-19/h7-11,15-16,19H,5-6,12-14H2,1-4H3,(H2,30,34)/t15-,16+
InChIKey InChI 1.03 JXLZXVRZRJJOGR-IYBDPMFKSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1CN(C[C@@H](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O
SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6C[C@H](O[C@H](C6)C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6CC(OC(C6)C)C
Chemical Database Mapping
Database Reference ID
PubChem 77843964
SureChEMBL SCHEMBL16004200
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