4-chloro-2-propan-2-yl-3H-isoindol-1-one;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

C45H54ClN5O5 — CID 158615549

IUPAC4-chloro-2-propan-2-yl-3H-isoindol-1-one;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
SMILESCC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O/c1-8(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/h4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3
InChIKeyHXIOMHXFIZJZIO-UHFFFAOYSA-N
MW780.41 g/mol
LogP8.57
Rot. Bonds5

About 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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

4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 158615549) has the molecular formula C45H54ClN5O5 and a molecular weight of 780.41 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 Name4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 CID158615549
Molecular FormulaC45H54ClN5O5
Molecular Weight780.41 g/mol
Exact Mass779.38
IUPAC Name4-chloro-2-propan-2-yl-3H-isoindol-1-one;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
SMILESCC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O/c1-8(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/h4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3
InChIKeyHXIOMHXFIZJZIO-UHFFFAOYSA-N
XLogP8.57
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.41
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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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Related Compounds

5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170697309
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
2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]pyridine-3-carboxamide
CID 153439137
2-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyridine-3-carboxamide
CID 153439189
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-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170696150
5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170696252
5-[3-chloro-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170697946
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 158615549) is 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.
What is the InChIKey of 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 HXIOMHXFIZJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O/c1-8(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/h4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;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;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?
4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 780.41 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-3H-isoindol-1-one;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 158615549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).