3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

C32H38ClN7O3 — CID 139800862

About 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione

3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (PubChem CID 139800862) has the molecular formula C32H38ClN7O3 and a molecular weight of 604.16 g/mol. Its IUPAC name is 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
• PubChem CID: 139800862
• Molecular Formula: C32H38ClN7O3
• Molecular Weight: 604.16 g/mol
• Exact Mass: 603.27
• IUPAC Name: 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
• SMILES: Cc1ccc2c(c1)c(=O)n(C1CCN(c3nnc(Cl)c4cc5c(cc34)n(CC(C)C)c(=O)n5CC(C)C)CC1)c(=O)n2C
• InChI: InChI=1S/C32H38ClN7O3/c1-18(2)16-38-26-14-22-23(15-27(26)39(32(38)43)17-19(3)4)29(35-34-28(22)33)37-11-9-21(10-12-37)40-30(41)24-13-20(5)7-8-25(24)36(6)31(40)42/h7-8,13-15,18-19,21H,9-12,16-17H2,1-6H3
• InChIKey: DHUCCWHJFLTUAZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 99.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.16
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?

The IUPAC name of 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione (CID 139800862) is 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione.

What is the SMILES notation for 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?

The canonical SMILES for 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is Cc1ccc2c(c1)c(=O)n(C1CCN(c3nnc(Cl)c4cc5c(cc34)n(CC(C)C)c(=O)n5CC(C)C)CC1)c(=O)n2C.

What is the InChIKey of 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?

The InChIKey is DHUCCWHJFLTUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN7O3/c1-18(2)16-38-26-14-22-23(15-27(26)39(32(38)43)17-19(3)4)29(35-34-28(22)33)37-11-9-21(10-12-37)40-30(41)24-13-20(5)7-8-25(24)36(6)31(40)42/h7-8,13-15,18-19,21H,9-12,16-17H2,1-6H3.

What are the key properties of 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione?

3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione has a molecular weight of 604.16 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-chloro-1,3-bis(2-methylpropyl)-2-oxoimidazo[4,5-g]phthalazin-8-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 139800862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).