N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide

C33H34ClN5O4 — CID 144881355

About N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide

N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 144881355) has the molecular formula C33H34ClN5O4 and a molecular weight of 600.12 g/mol. Its IUPAC name is N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 144881355
• Molecular Formula: C33H34ClN5O4
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.23
• IUPAC Name: N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: [H]/N=C(\CNC(=O)c1ccc(=O)n(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1cc(Cl)ccc1NC1CCCCOC1
• InChI: InChI=1S/C33H34ClN5O4/c34-26-12-13-30(37-27-5-2-4-16-43-22-27)28(17-26)29(35)18-36-33(42)25-11-14-32(41)39(21-25)20-24-9-7-23(8-10-24)19-38-15-3-1-6-31(38)40/h1,3,6-15,17,21,27,35,37H,2,4-5,16,18-20,22H2,(H,36,42)/b35-29+
• InChIKey: KGZKHLGORXAYGT-OZMGXUMRSA-N
• XLogP: 4.54
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide (CID 144881355) is N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide is [H]/N=C(\CNC(=O)c1ccc(=O)n(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1cc(Cl)ccc1NC1CCCCOC1.

What is the InChIKey of N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is KGZKHLGORXAYGT-OZMGXUMRSA-N. The full InChI is InChI=1S/C33H34ClN5O4/c34-26-12-13-30(37-27-5-2-4-16-43-22-27)28(17-26)29(35)18-36-33(42)25-11-14-32(41)39(21-25)20-24-9-7-23(8-10-24)19-38-15-3-1-6-31(38)40/h1,3,6-15,17,21,27,35,37H,2,4-5,16,18-20,22H2,(H,36,42)/b35-29+.

What are the key properties of N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 600.12 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).