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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C74H89Cl2N7O9 — CID 167557249

IUPAC4-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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ncccc2C1=O.COCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.COCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O
InChIInChI=1S/C15H21NO2.C15H17NO2.C12H15NO2.2C11H12ClNO.C10H12N2O/c2*1-11(2)16-10-13-9-12(5-4-8-18-3)6-7-14(13)15(16)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/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,8,10H2,1-3H3;4-6,8H,7H2,1-3H3;2*3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3
InChIKeyDEAOZEAAUUJVDE-UHFFFAOYSA-N
MW1291.47 g/mol
LogP13.59
Rot. Bonds12

About 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167557249) has the molecular formula C74H89Cl2N7O9 and a molecular weight of 1291.47 g/mol. Its IUPAC name is 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID167557249
Molecular FormulaC74H89Cl2N7O9
Molecular Weight1291.47 g/mol
Exact Mass1289.61
IUPAC Name4-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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ncccc2C1=O.COCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.COCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O
InChIInChI=1S/C15H21NO2.C15H17NO2.C12H15NO2.2C11H12ClNO.C10H12N2O/c2*1-11(2)16-10-13-9-12(5-4-8-18-3)6-7-14(13)15(16)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/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,8,10H2,1-3H3;4-6,8H,7H2,1-3H3;2*3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3
InChIKeyDEAOZEAAUUJVDE-UHFFFAOYSA-N
XLogP13.59
TPSA162.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.47
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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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
tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170983541
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

Frequently Asked Questions

What is the IUPAC name of 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 167557249) is 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ncccc2C1=O.COCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.COCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.
What is the InChIKey of 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DEAOZEAAUUJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C15H17NO2.C12H15NO2.2C11H12ClNO.C10H12N2O/c2*1-11(2)16-10-13-9-12(5-4-8-18-3)6-7-14(13)15(16)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/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,8,10H2,1-3H3;4-6,8H,7H2,1-3H3;2*3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3.
What are the key properties of 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 1291.47 g/mol, XLogP of 13.59, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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;5-(3-methoxypropyl)-2-propan-2-yl-3H-isoindol-1-one;5-(3-methoxyprop-1-ynyl)-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167557249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).