N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

C38H54N4O3 — CID 70326077

About N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (PubChem CID 70326077) has the molecular formula C38H54N4O3 and a molecular weight of 614.88 g/mol. Its IUPAC name is N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
• PubChem CID: 70326077
• Molecular Formula: C38H54N4O3
• Molecular Weight: 614.88 g/mol
• Exact Mass: 614.42
• IUPAC Name: N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(C(=O)NCCC3C=CC=CC3OC)cc2)C2CCN(CCC(C)C)CC2)nc1
• InChI: InChI=1S/C38H54N4O3/c1-5-6-7-10-30-15-18-35(40-27-30)38(44)42(34-21-25-41(26-22-34)24-20-29(2)3)28-31-13-16-33(17-14-31)37(43)39-23-19-32-11-8-9-12-36(32)45-4/h8-9,11-18,27,29,32,34,36H,5-7,10,19-26,28H2,1-4H3,(H,39,43)
• InChIKey: ZXPQVKOABMWXTB-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The IUPAC name of N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (CID 70326077) is N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The canonical SMILES for N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(C(=O)NCCC3C=CC=CC3OC)cc2)C2CCN(CCC(C)C)CC2)nc1.

What is the InChIKey of N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The InChIKey is ZXPQVKOABMWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O3/c1-5-6-7-10-30-15-18-35(40-27-30)38(44)42(34-21-25-41(26-22-34)24-20-29(2)3)28-31-13-16-33(17-14-31)37(43)39-23-19-32-11-8-9-12-36(32)45-4/h8-9,11-18,27,29,32,34,36H,5-7,10,19-26,28H2,1-4H3,(H,39,43).

What are the key properties of N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide has a molecular weight of 614.88 g/mol, XLogP of 6.84, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is sourced from PubChem (CID 70326077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).