N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide

C34H40N2O4 — CID 143123168

About N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide

N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide (PubChem CID 143123168) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide
• PubChem CID: 143123168
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide
• SMILES: C/C=C\C(=C/C=C/[C@H]1CCNC[C@H]1NC(=O)c1cccc2ccccc12)OCCCOCc1ccccc1OC
• InChI: InChI=1S/C34H40N2O4/c1-3-11-29(40-23-10-22-39-25-28-13-5-7-19-33(28)38-2)16-8-15-27-20-21-35-24-32(27)36-34(37)31-18-9-14-26-12-4-6-17-30(26)31/h3-9,11-19,27,32,35H,10,20-25H2,1-2H3,(H,36,37)/b11-3-,15-8+,29-16+/t27-,32+/m0/s1
• InChIKey: PJZHRMTVNOJSOT-SCAHAQPYSA-N
• XLogP: 6.20
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide (CID 143123168) is N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide is C/C=C\C(=C/C=C/[C@H]1CCNC[C@H]1NC(=O)c1cccc2ccccc12)OCCCOCc1ccccc1OC.

What is the InChIKey of N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide?

The InChIKey is PJZHRMTVNOJSOT-SCAHAQPYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-3-11-29(40-23-10-22-39-25-28-13-5-7-19-33(28)38-2)16-8-15-27-20-21-35-24-32(27)36-34(37)31-18-9-14-26-12-4-6-17-30(26)31/h3-9,11-19,27,32,35H,10,20-25H2,1-2H3,(H,36,37)/b11-3-,15-8+,29-16+/t27-,32+/m0/s1.

What are the key properties of N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide?

N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide has a molecular weight of 540.70 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 143123168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).