(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide

C27H30ClN7O3 — CID 10007346

About (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide (PubChem CID 10007346) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide
• PubChem CID: 10007346
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide
• SMILES: Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4ccccc4)C3=O)CC2)c2ccc(Cl)cc2n1
• InChI: InChI=1S/C27H30ClN7O3/c28-18-9-10-20-22(16-18)31-24(29)17-23(20)33-12-14-34(15-13-33)26(37)32-21-8-4-5-11-35(25(21)36)27(38)30-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21H,4-5,8,11-15H2,(H2,29,31)(H,30,38)(H,32,37)/t21-/m0/s1
• InChIKey: HNZSTXSBRVNTEC-NRFANRHFSA-N
• XLogP: 3.92
• TPSA: 123.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide (CID 10007346) is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide.

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

The canonical SMILES for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide is Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4ccccc4)C3=O)CC2)c2ccc(Cl)cc2n1.

What is the InChIKey of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide?

The InChIKey is HNZSTXSBRVNTEC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c28-18-9-10-20-22(16-18)31-24(29)17-23(20)33-12-14-34(15-13-33)26(37)32-21-8-4-5-11-35(25(21)36)27(38)30-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21H,4-5,8,11-15H2,(H2,29,31)(H,30,38)(H,32,37)/t21-/m0/s1.

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

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide is sourced from PubChem (CID 10007346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).