N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide

C26H27ClN4O4 — CID 10206908

About N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (PubChem CID 10206908) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• PubChem CID: 10206908
• Molecular Formula: C26H27ClN4O4
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.17
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
• SMILES: C[C@@H](O)C#Cc1cc(CN2CCOCC2)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)nn(C)c12
• InChI: InChI=1S/C26H27ClN4O4/c1-17(32)3-6-20-13-19(16-31-9-11-35-12-10-31)14-22-24(20)30(2)29-23(25(22)33)26(34)28-15-18-4-7-21(27)8-5-18/h4-5,7-8,13-14,17,32H,9-12,15-16H2,1-2H3,(H,28,34)/t17-/m1/s1
• InChIKey: SJZXJLIBQCRCQS-QGZVFWFLSA-N
• XLogP: 2.08
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide (CID 10206908) is N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is C[C@@H](O)C#Cc1cc(CN2CCOCC2)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)nn(C)c12.

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

The InChIKey is SJZXJLIBQCRCQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-17(32)3-6-20-13-19(16-31-9-11-35-12-10-31)14-22-24(20)30(2)29-23(25(22)33)26(34)28-15-18-4-7-21(27)8-5-18/h4-5,7-8,13-14,17,32H,9-12,15-16H2,1-2H3,(H,28,34)/t17-/m1/s1.

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

N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 10206908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).