N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide

C28H33ClN4O3 — CID 26282437

About N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide

N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide (PubChem CID 26282437) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
• PubChem CID: 26282437
• Molecular Formula: C28H33ClN4O3
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
• SMILES: O=C1CCCN1CCCN(Cc1cc2ccc(Cl)cc2nc1N1CCCCCC1)C(=O)c1ccco1
• InChI: InChI=1S/C28H33ClN4O3/c29-23-11-10-21-18-22(27(30-24(21)19-23)32-12-3-1-2-4-13-32)20-33(28(35)25-8-6-17-36-25)16-7-15-31-14-5-9-26(31)34/h6,8,10-11,17-19H,1-5,7,9,12-16,20H2
• InChIKey: YHZDMUPAYXNDFH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 69.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?

The IUPAC name of N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide (CID 26282437) is N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide.

What is the SMILES notation for N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?

The canonical SMILES for N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide is O=C1CCCN1CCCN(Cc1cc2ccc(Cl)cc2nc1N1CCCCCC1)C(=O)c1ccco1.

What is the InChIKey of N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?

The InChIKey is YHZDMUPAYXNDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c29-23-11-10-21-18-22(27(30-24(21)19-23)32-12-3-1-2-4-13-32)20-33(28(35)25-8-6-17-36-25)16-7-15-31-14-5-9-26(31)34/h6,8,10-11,17-19H,1-5,7,9,12-16,20H2.

What are the key properties of N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?

N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 26282437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).