N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide

C28H32ClN5O5 — CID 10144071

About N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide (PubChem CID 10144071) has the molecular formula C28H32ClN5O5 and a molecular weight of 554.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide
• PubChem CID: 10144071
• Molecular Formula: C28H32ClN5O5
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide
• SMILES: O=C1NC(CCCCc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)n[nH]c23)CO1
• InChI: InChI=1S/C28H32ClN5O5/c29-21-7-5-18(6-8-21)15-30-27(36)25-26(35)23-14-19(16-34-9-11-38-12-10-34)13-20(24(23)32-33-25)3-1-2-4-22-17-39-28(37)31-22/h5-8,13-14,22H,1-4,9-12,15-17H2,(H,30,36)(H,31,37)(H,32,35)
• InChIKey: KQERDRJJPFLIKJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide (CID 10144071) is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide is O=C1NC(CCCCc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)n[nH]c23)CO1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide?

The InChIKey is KQERDRJJPFLIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5/c29-21-7-5-18(6-8-21)15-30-27(36)25-26(35)23-14-19(16-34-9-11-38-12-10-34)13-20(24(23)32-33-25)3-1-2-4-22-17-39-28(37)31-22/h5-8,13-14,22H,1-4,9-12,15-17H2,(H,30,36)(H,31,37)(H,32,35).

What are the key properties of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 10144071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).