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

C29H34ClN5O3 — CID 86723749

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-piperazin-1-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-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 86723749) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-piperazin-1-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-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 86723749
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4ccc(N5CCNCC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C29H34ClN5O3/c1-17(2)38-24-14-22(20-5-6-25(32-15-20)34-11-8-31-9-12-34)21-7-10-35(29(37)26(21)27(24)30)16-23-18(3)13-19(4)33-28(23)36/h5-6,13-15,17,31H,7-12,16H2,1-4H3,(H,33,36)
• InChIKey: VBPXMEGHYPBRJH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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-piperazin-1-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-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 86723749) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-piperazin-1-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-piperazin-1-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-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4ccc(N5CCNCC5)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-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is VBPXMEGHYPBRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-17(2)38-24-14-22(20-5-6-25(32-15-20)34-11-8-31-9-12-34)21-7-10-35(29(37)26(21)27(24)30)16-23-18(3)13-19(4)33-28(23)36/h5-6,13-15,17,31H,7-12,16H2,1-4H3,(H,33,36).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(6-piperazin-1-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-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 536.08 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 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-piperazin-1-yl-3-pyridinyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86723749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).