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

C30H36ClN5O3 — CID 90233573

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233573) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90233573
• Molecular Formula: C30H36ClN5O3
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.25
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4ccnc(N5CCN(C)CC5)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C30H36ClN5O3/c1-18(2)39-25-16-23(21-6-8-32-26(15-21)35-12-10-34(5)11-13-35)22-7-9-36(30(38)27(22)28(25)31)17-24-19(3)14-20(4)33-29(24)37/h6,8,14-16,18H,7,9-13,17H2,1-5H3,(H,33,37)
• InChIKey: PWXOEGHAOYRZOP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	4.44
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-[2-(4-methylpiperazin-1-yl)-4-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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233573) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-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-[2-(4-methylpiperazin-1-yl)-4-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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4ccnc(N5CCN(C)CC5)c4)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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is PWXOEGHAOYRZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-18(2)39-25-16-23(21-6-8-32-26(15-21)35-12-10-34(5)11-13-35)22-7-9-36(30(38)27(22)28(25)31)17-24-19(3)14-20(4)33-29(24)37/h6,8,14-16,18H,7,9-13,17H2,1-5H3,(H,33,37).

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 550.10 g/mol, XLogP of 4.44, 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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).