6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C26H24ClN3O — CID 146763159

IUPAC6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCC(C)c1cc(C2=NCc3cc4c(cc32)CN(Cc2cccc(Cl)c2)C(=O)C4)ccn1
InChIInChI=1S/C26H24ClN3O/c1-16(2)24-11-18(6-7-28-24)26-23-10-21-15-30(14-17-4-3-5-22(27)8-17)25(31)12-19(21)9-20(23)13-29-26/h3-11,16H,12-15H2,1-2H3
InChIKeyRPVAZLHCJVQKOA-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.29
Rot. Bonds4

About 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 146763159) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID146763159
Molecular FormulaC26H24ClN3O
Molecular Weight429.95 g/mol
Exact Mass429.16
IUPAC Name6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCC(C)c1cc(C2=NCc3cc4c(cc32)CN(Cc2cccc(Cl)c2)C(=O)C4)ccn1
InChIInChI=1S/C26H24ClN3O/c1-16(2)24-11-18(6-7-28-24)26-23-10-21-15-30(14-17-4-3-5-22(27)8-17)25(31)12-19(21)9-20(23)13-29-26/h3-11,16H,12-15H2,1-2H3
InChIKeyRPVAZLHCJVQKOA-UHFFFAOYSA-N
XLogP5.29
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 158986056
6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 159014671
6-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146943710
6-[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148578497
6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 149408727
6-[(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158647044
6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158490458
6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146932189
6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 161435545
3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one
CID 159010090
8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 158986052
6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147438150

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 146763159) is 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is CC(C)c1cc(C2=NCc3cc4c(cc32)CN(Cc2cccc(Cl)c2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is RPVAZLHCJVQKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O/c1-16(2)24-11-18(6-7-28-24)26-23-10-21-15-30(14-17-4-3-5-22(27)8-17)25(31)12-19(21)9-20(23)13-29-26/h3-11,16H,12-15H2,1-2H3.
What are the key properties of 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 429.95 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 146763159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).