6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide

C26H21Cl2N5O2 — CID 134278521

About 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide

6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide (PubChem CID 134278521) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide
• PubChem CID: 134278521
• Molecular Formula: C26H21Cl2N5O2
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.11
• IUPAC Name: 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide
• SMILES: O=C(N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1c1ccccc1)c1ccc(Cl)nc1
• InChI: InChI=1S/C26H21Cl2N5O2/c27-20-12-18(13-22-24(20)30-10-9-29-22)26(35)33-11-8-21(19(15-33)16-4-2-1-3-5-16)32-25(34)17-6-7-23(28)31-14-17/h1-7,9-10,12-14,19,21H,8,11,15H2,(H,32,34)/t19-,21-/m1/s1
• InChIKey: ZASXWDOASGZSHO-TZIWHRDSSA-N
• XLogP: 4.76
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide (CID 134278521) is 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide is O=C(N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1c1ccccc1)c1ccc(Cl)nc1.

What is the InChIKey of 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide?

The InChIKey is ZASXWDOASGZSHO-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c27-20-12-18(13-22-24(20)30-10-9-29-22)26(35)33-11-8-21(19(15-33)16-4-2-1-3-5-16)32-25(34)17-6-7-23(28)31-14-17/h1-7,9-10,12-14,19,21H,8,11,15H2,(H,32,34)/t19-,21-/m1/s1.

What are the key properties of 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide?

6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134278521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).