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

C29H30ClN5O5 — CID 22992145

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

N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide (PubChem CID 22992145) has the molecular formula C29H30ClN5O5 and a molecular weight of 564.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide
• PubChem CID: 22992145
• Molecular Formula: C29H30ClN5O5
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide
• SMILES: Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(C#CCCC3COC(=O)N3)c21
• InChI: InChI=1S/C29H30ClN5O5/c1-34-26-21(4-2-3-5-23-18-40-29(38)32-23)14-20(17-35-10-12-39-13-11-35)15-24(26)27(36)25(33-34)28(37)31-16-19-6-8-22(30)9-7-19/h6-9,14-15,23H,3,5,10-13,16-18H2,1H3,(H,31,37)(H,32,38)
• InChIKey: DVTDZJBWIRPMBP-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide (CID 22992145) is N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide is Cn1nc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(C#CCCC3COC(=O)N3)c21.

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

The InChIKey is DVTDZJBWIRPMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O5/c1-34-26-21(4-2-3-5-23-18-40-29(38)32-23)14-20(17-35-10-12-39-13-11-35)15-24(26)27(36)25(33-34)28(37)31-16-19-6-8-22(30)9-7-19/h6-9,14-15,23H,3,5,10-13,16-18H2,1H3,(H,31,37)(H,32,38).

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

N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide has a molecular weight of 564.04 g/mol, XLogP of 2.59, 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]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide is sourced from PubChem (CID 22992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).