6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C28H31N5OS — CID 147444923

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

6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 147444923) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
• PubChem CID: 147444923
• Molecular Formula: C28H31N5OS
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.22
• IUPAC Name: 6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)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(Cc3sc(C)nc3C)C2)C(=O)C4)ccn1
• InChI: InChI=1S/C28H31N5OS/c1-17-9-20(6-7-29-17)28-25-11-23-14-33(27(34)12-21(23)10-22(25)13-30-28)24-5-4-8-32(15-24)16-26-18(2)31-19(3)35-26/h6-7,9-11,24H,4-5,8,12-16H2,1-3H3/t24-/m1/s1
• InChIKey: DWXYGXVJCKDHNW-XMMPIXPASA-N
• XLogP: 4.36
• TPSA: 61.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 147444923) is 6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)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-[(2,4-dimethyl-1,3-thiazol-5-yl)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-[(2,4-dimethyl-1,3-thiazol-5-yl)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(Cc3sc(C)nc3C)C2)C(=O)C4)ccn1.

What is the InChIKey of 6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?

The InChIKey is DWXYGXVJCKDHNW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31N5OS/c1-17-9-20(6-7-29-17)28-25-11-23-14-33(27(34)12-21(23)10-22(25)13-30-28)24-5-4-8-32(15-24)16-26-18(2)31-19(3)35-26/h6-7,9-11,24H,4-5,8,12-16H2,1-3H3/t24-/m1/s1.

What are the key properties of 6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?

6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)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 485.66 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)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 147444923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).