ISDA: 15CP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DT1

IUPAC Name: 1-{[6-(2-hydroxypropan-2-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino}pyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncnc2[nH]c3ccccc3c12

InChI: InChI=1S/C14H13N5O/c20-11-6-3-7-19(11)18-14-12-9-4-1-2-5-10(9)17-13(12)15-8-16-14/h1-2,4-5,8H,3,6-7H2,(H2,15,16,17,18)

InChI Key: RQWBQNAVYXQASS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H19 N5 O2

Molecular weight: 325.365

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{[6-(2-hydroxypropan-2-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino}pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[[6-(2-oxidanylpropan-2-yl)-9~{H}-pyrimido[4,5-b]indol-4-yl]amino]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)c1cc2c3c(ncnc3[NH]c2cc1)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C17H19N5O2/c1-17(2,24)10-5-6-12-11(8-10)14-15(20-12)18-9-19-16(14)21-22-7-3-4-13(22)23/h5-6,8-9,24H,3-4,7H2,1-2H3,(H2,18,19,20,21)
InChIKey	InChI	1.06	MLFZVOPBEIZHOI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1ccc2[nH]c3ncnc(NN4CCCC4=O)c3c2c1
SMILES	CACTVS	3.385	CC(C)(O)c1ccc2[nH]c3ncnc(NN4CCCC4=O)c3c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(c1ccc2c(c1)c3c([nH]2)ncnc3NN4CCCC4=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(c1ccc2c(c1)c3c([nH]2)ncnc3NN4CCCC4=O)O