8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide

C33H37ClN6O4 — CID 91290076

About 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide

8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (PubChem CID 91290076) has the molecular formula C33H37ClN6O4 and a molecular weight of 617.15 g/mol. Its IUPAC name is 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

• Compound Name: 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• PubChem CID: 91290076
• Molecular Formula: C33H37ClN6O4
• Molecular Weight: 617.15 g/mol
• Exact Mass: 616.26
• IUPAC Name: 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• SMILES: CC(=O)N1CCC(C2(c3cc(CN4CCOCC4)cc4c(=O)c(C(=O)NCc5ccc(Cl)cc5)nn(C)c34)C=CC=N2)CC1
• InChI: InChI=1S/C33H37ClN6O4/c1-22(41)40-12-8-25(9-13-40)33(10-3-11-36-33)28-19-24(21-39-14-16-44-17-15-39)18-27-30(28)38(2)37-29(31(27)42)32(43)35-20-23-4-6-26(34)7-5-23/h3-7,10-11,18-19,25H,8-9,12-17,20-21H2,1-2H3,(H,35,43)
• InChIKey: ZLWWIIYPYDCKEG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 109.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.15
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

The IUPAC name of 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (CID 91290076) is 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

What is the SMILES notation for 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

The canonical SMILES for 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is CC(=O)N1CCC(C2(c3cc(CN4CCOCC4)cc4c(=O)c(C(=O)NCc5ccc(Cl)cc5)nn(C)c34)C=CC=N2)CC1.

What is the InChIKey of 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

The InChIKey is ZLWWIIYPYDCKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O4/c1-22(41)40-12-8-25(9-13-40)33(10-3-11-36-33)28-19-24(21-39-14-16-44-17-15-39)18-27-30(28)38(2)37-29(31(27)42)32(43)35-20-23-4-6-26(34)7-5-23/h3-7,10-11,18-19,25H,8-9,12-17,20-21H2,1-2H3,(H,35,43).

What are the key properties of 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide?

8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 617.15 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1-acetylpiperidin-4-yl)pyrrol-2-yl]-N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 91290076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).