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

C29H28ClFN4O — CID 158647044

About 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

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 (PubChem CID 158647044) has the molecular formula C29H28ClFN4O and a molecular weight of 503.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158647044
• Molecular Formula: C29H28ClFN4O
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.19
• IUPAC Name: 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
• SMILES: Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccc(F)c(Cl)c3)C2)C(=O)C4)ccn1
• InChI: InChI=1S/C29H28ClFN4O/c1-18-9-20(6-7-32-18)29-25-12-23-16-35(28(36)13-21(23)11-22(25)14-33-29)24-3-2-8-34(17-24)15-19-4-5-27(31)26(30)10-19/h4-7,9-12,24H,2-3,8,13-17H2,1H3/t24-/m1/s1
• InChIKey: IBCBPFFIQJPYQS-XMMPIXPASA-N
• XLogP: 5.08
• TPSA: 48.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccc(F)c(Cl)c3)C2)C(=O)C4)ccn1.

What is the InChIKey of 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?

The InChIKey is IBCBPFFIQJPYQS-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28ClFN4O/c1-18-9-20(6-7-32-18)29-25-12-23-16-35(28(36)13-21(23)11-22(25)14-33-29)24-3-2-8-34(17-24)15-19-4-5-27(31)26(30)10-19/h4-7,9-12,24H,2-3,8,13-17H2,1H3/t24-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 503.02 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158647044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).