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

C28H34ClN5O4 — CID 10230601

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

N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (PubChem CID 10230601) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• PubChem CID: 10230601
• Molecular Formula: C28H34ClN5O4
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.23
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• SMILES: Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(CN3CCCC(O)C3)c21
• InChI: InChI=1S/C28H34ClN5O4/c1-32-26-21(17-34-8-2-3-23(35)18-34)13-20(16-33-9-11-38-12-10-33)14-24(26)27(36)25(31-32)28(37)30-15-19-4-6-22(29)7-5-19/h4-7,13-14,23,35H,2-3,8-12,15-18H2,1H3,(H,30,37)
• InChIKey: HVSQSBRLGFTPJH-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (CID 10230601) is N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(CN3CCCC(O)C3)c21.

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

The InChIKey is HVSQSBRLGFTPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-32-26-21(17-34-8-2-3-23(35)18-34)13-20(16-33-9-11-38-12-10-33)14-24(26)27(36)25(31-32)28(37)30-15-19-4-6-22(29)7-5-19/h4-7,13-14,23,35H,2-3,8-12,15-18H2,1H3,(H,30,37).

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

N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 540.06 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 10230601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).