5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C81H100Cl2N8O7 — CID 159305778

IUPAC5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)C1=CCN=C1.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O
InChIInChI=1S/C15H21NO.C15H17NO.C12H15NO2.2C11H12ClNO.C10H12N2O.C7H11N/c2*1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;1-6(2)7-3-4-8-5-7/h7-9,11H,4-6,10H2,1-3H3;7-9,11H,4,10H2,1-3H3;4-6,8H,7H2,1-3H3;2*3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;3,5-6H,4H2,1-2H3
InChIKeyLBXAOCIMYHYCJQ-UHFFFAOYSA-N
MW1368.65 g/mol
LogP16.77
Rot. Bonds11

About 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 159305778) has the molecular formula C81H100Cl2N8O7 and a molecular weight of 1368.65 g/mol. Its IUPAC name is 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID159305778
Molecular FormulaC81H100Cl2N8O7
Molecular Weight1368.65 g/mol
Exact Mass1366.71
IUPAC Name5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)C1=CCN=C1.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O
InChIInChI=1S/C15H21NO.C15H17NO.C12H15NO2.2C11H12ClNO.C10H12N2O.C7H11N/c2*1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;1-6(2)7-3-4-8-5-7/h7-9,11H,4-6,10H2,1-3H3;7-9,11H,4,10H2,1-3H3;4-6,8H,7H2,1-3H3;2*3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;3,5-6H,4H2,1-2H3
InChIKeyLBXAOCIMYHYCJQ-UHFFFAOYSA-N
XLogP16.77
TPSA156.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.65
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170983441
6-[(5-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(2,6-dimethylmorpholin-4-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(2-methylmorpholin-4-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-phenylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167562932
6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(5-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;2-[[3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,3-dihydroisoindole-4-carbonitrile
CID 167567480
6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(5-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;2-[[3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,3-dihydroisoindole-4-carbonitrile;6-[(3-phenylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167671238
5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170983412
5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170983520
5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170983530
5-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-pyridinyl]-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one
CID 174186619
6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 170696712
4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tetrakis(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157456361
4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tris(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-5-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157469256
4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-bromo-2-propan-2-yl-3H-isoindol-1-one;6-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;5-fluoro-2-propan-2-yl-3H-isoindol-1-one;6-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;1-oxo-2-propan-2-yl-3H-isoindole-5-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-5-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157502401

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 159305778) is 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)C1=CCN=C1.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.
What is the InChIKey of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LBXAOCIMYHYCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C15H17NO.C12H15NO2.2C11H12ClNO.C10H12N2O.C7H11N/c2*1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;1-6(2)7-3-4-8-5-7/h7-9,11H,4-6,10H2,1-3H3;7-9,11H,4,10H2,1-3H3;4-6,8H,7H2,1-3H3;2*3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;3,5-6H,4H2,1-2H3.
What are the key properties of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 1368.65 g/mol, XLogP of 16.77, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;4-propan-2-yl-2H-pyrrole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 159305778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).