ISDA: 9V0F

A1EQO
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQO

IUPAC Name: Cemsidomide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@H](N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)C(=O)N1

InChI: InChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m0/s1

InChI Key: MUKCJOOKCZSQNW-DEOSSOPVSA-N

Physiochemical Descriptor:

Formula: C28 H27 N3 O4

Molecular weight: 469.532

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S})-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxidanylidene-benzo[cd]indol-1-yl]piperidine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m0/s1
InChIKey	InChI	1.06	MUKCJOOKCZSQNW-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CC[C@H](N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)C(=O)N1
SMILES	CACTVS	3.385	O=C1CC[CH](N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(ccc3c2c(c1)C(=O)N3[C@H]4CCC(=O)NC4=O)Cc5ccc(cc5)CN6CCOCC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(ccc3c2c(c1)C(=O)N3C4CCC(=O)NC4=O)Cc5ccc(cc5)CN6CCOCC6

Chemical Database Mapping

Database	Reference ID
DrugBank	DB18400
PubChem	155207651
SureChEMBL	SCHEMBL22549709

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