3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

C25H31Cl2N5O2 — CID 87363267

About 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 87363267) has the molecular formula C25H31Cl2N5O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 87363267
• Molecular Formula: C25H31Cl2N5O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.19
• IUPAC Name: 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• SMILES: O=CN1CCCN(CCC2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
• InChI: InChI=1S/C25H31Cl2N5O2/c26-21-4-1-3-20(15-21)25(34)29-23-16-22(27)17-28-24(23)32-11-6-19(7-12-32)5-10-30-8-2-9-31(18-33)14-13-30/h1,3-4,15-19H,2,5-14H2,(H,29,34)
• InChIKey: SCSHSYVGDJJSNH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 87363267) is 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is O=CN1CCCN(CCC2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.

What is the InChIKey of 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The InChIKey is SCSHSYVGDJJSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O2/c26-21-4-1-3-20(15-21)25(34)29-23-16-22(27)17-28-24(23)32-11-6-19(7-12-32)5-10-30-8-2-9-31(18-33)14-13-30/h1,3-4,15-19H,2,5-14H2,(H,29,34).

What are the key properties of 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 504.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 87363267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).