8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C29H33ClN4O4 — CID 90246209

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90246209) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90246209
• Molecular Formula: C29H33ClN4O4
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.22
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4ccc(N5CCOCC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C29H33ClN4O4/c1-17(2)38-24-14-22(20-5-6-25(31-15-20)33-9-11-37-12-10-33)21-7-8-34(29(36)26(21)27(24)30)16-23-18(3)13-19(4)32-28(23)35/h5-6,13-15,17H,7-12,16H2,1-4H3,(H,32,35)
• InChIKey: RRGFQUZCCKMGBH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90246209) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4ccc(N5CCOCC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.

What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is RRGFQUZCCKMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-17(2)38-24-14-22(20-5-6-25(31-15-20)33-9-11-37-12-10-33)21-7-8-34(29(36)26(21)27(24)30)16-23-18(3)13-19(4)32-28(23)35/h5-6,13-15,17H,7-12,16H2,1-4H3,(H,32,35).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 537.06 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90246209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).