benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate

C41H46N4O3 — CID 11570990

About benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate

benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate (PubChem CID 11570990) has the molecular formula C41H46N4O3 and a molecular weight of 642.84 g/mol. Its IUPAC name is benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate
• PubChem CID: 11570990
• Molecular Formula: C41H46N4O3
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.36
• IUPAC Name: benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate
• SMILES: CCCCCc1ccc(C(=O)N(Cc2cccc(C#CCNC(=O)OCc3ccccc3)c2)C2CCN(Cc3ccccn3)CC2)cc1
• InChI: InChI=1S/C41H46N4O3/c1-2-3-5-12-33-19-21-37(22-20-33)40(46)45(39-23-27-44(28-24-39)31-38-18-8-9-25-42-38)30-36-16-10-15-34(29-36)17-11-26-43-41(47)48-32-35-13-6-4-7-14-35/h4,6-10,13-16,18-22,25,29,39H,2-3,5,12,23-24,26-28,30-32H2,1H3,(H,43,47)
• InChIKey: XNIYAWDMXRISCT-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate?

The IUPAC name of benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate (CID 11570990) is benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate.

What is the SMILES notation for benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate?

The canonical SMILES for benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate is CCCCCc1ccc(C(=O)N(Cc2cccc(C#CCNC(=O)OCc3ccccc3)c2)C2CCN(Cc3ccccn3)CC2)cc1.

What is the InChIKey of benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate?

The InChIKey is XNIYAWDMXRISCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O3/c1-2-3-5-12-33-19-21-37(22-20-33)40(46)45(39-23-27-44(28-24-39)31-38-18-8-9-25-42-38)30-36-16-10-15-34(29-36)17-11-26-43-41(47)48-32-35-13-6-4-7-14-35/h4,6-10,13-16,18-22,25,29,39H,2-3,5,12,23-24,26-28,30-32H2,1H3,(H,43,47).

What are the key properties of benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate?

benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate has a molecular weight of 642.84 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 11570990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).