4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide

C26H30ClN7O2 — CID 10391531

About 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide

4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide (PubChem CID 10391531) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
• PubChem CID: 10391531
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
• SMILES: Nc1cc(N2CCN(C(=O)NC3CCCCN(Cc4ccccn4)C3=O)CC2)c2ccc(Cl)cc2n1
• InChI: InChI=1S/C26H30ClN7O2/c27-18-7-8-20-22(15-18)30-24(28)16-23(20)32-11-13-33(14-12-32)26(36)31-21-6-2-4-10-34(25(21)35)17-19-5-1-3-9-29-19/h1,3,5,7-9,15-16,21H,2,4,6,10-14,17H2,(H2,28,30)(H,31,36)
• InChIKey: YMRANVKBENDECL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 107.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide?

The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide (CID 10391531) is 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide is Nc1cc(N2CCN(C(=O)NC3CCCCN(Cc4ccccn4)C3=O)CC2)c2ccc(Cl)cc2n1.

What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide?

The InChIKey is YMRANVKBENDECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c27-18-7-8-20-22(15-18)30-24(28)16-23(20)32-11-13-33(14-12-32)26(36)31-21-6-2-4-10-34(25(21)35)17-19-5-1-3-9-29-19/h1,3,5,7-9,15-16,21H,2,4,6,10-14,17H2,(H2,28,30)(H,31,36).

What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide?

4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide has a molecular weight of 508.03 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10391531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).