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

C61H79ClN6O6 — CID 158827439

IUPAC5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C15H21NO.C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.CH4/c1-4-5-6-12-7-8-14-13(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;1-8(2)13-7-10-5-4-9(3)6-11(10)12(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;/h7-9,11H,4-6,10H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;1H4
InChIKeyIWPXRTKXAUMTNF-UHFFFAOYSA-N
MW1027.79 g/mol
LogP12.60
Rot. Bonds9

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

5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 158827439) has the molecular formula C61H79ClN6O6 and a molecular weight of 1027.79 g/mol. Its IUPAC name is 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;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;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID158827439
Molecular FormulaC61H79ClN6O6
Molecular Weight1027.79 g/mol
Exact Mass1026.57
IUPAC Name5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C15H21NO.C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.CH4/c1-4-5-6-12-7-8-14-13(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;1-8(2)13-7-10-5-4-9(3)6-11(10)12(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;/h7-9,11H,4-6,10H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;1H4
InChIKeyIWPXRTKXAUMTNF-UHFFFAOYSA-N
XLogP12.60
TPSA123.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.79
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-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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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
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
[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
CID 174187231
[4-[2-chloro-3-[3-chloro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]ethyl]-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187239
5-[3-chloro-4-[6-chloro-1-fluoro-5-(3-methoxyphenyl)-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]cyclohexa-2,4-dien-1-yl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 175512898

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;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;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 158827439) is 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-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 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;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;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is C.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.
What is the InChIKey of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is IWPXRTKXAUMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.CH4/c1-4-5-6-12-7-8-14-13(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;1-8(2)13-7-10-5-4-9(3)6-11(10)12(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;/h7-9,11H,4-6,10H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;1H4.
What are the key properties of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-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 1027.79 g/mol, XLogP of 12.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-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 158827439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).