3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide

C40H39N6O4+ — CID 16737325

About 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide

3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide (PubChem CID 16737325) has the molecular formula C40H39N6O4+ and a molecular weight of 667.79 g/mol. Its IUPAC name is 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide
• PubChem CID: 16737325
• Molecular Formula: C40H39N6O4+
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.30
• IUPAC Name: 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide
• SMILES: O=C(NCC1CCOCC1)c1nc(OCc2ccccc2)ccc1NC(=O)c1ccc(Cn2cc[n+](Cc3ccccc3)n2)c2ccccc12
• InChI: InChI=1S/C40H38N6O4/c47-39(35-16-15-32(33-13-7-8-14-34(33)35)27-46-22-21-45(44-46)26-30-9-3-1-4-10-30)42-36-17-18-37(50-28-31-11-5-2-6-12-31)43-38(36)40(48)41-25-29-19-23-49-24-20-29/h1-18,21-22,29H,19-20,23-28H2,(H-,41,42,47,48)/p+1
• InChIKey: SRNHLNVMVWNUPR-UHFFFAOYSA-O
• XLogP: 5.80
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide?

The IUPAC name of 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide (CID 16737325) is 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide.

What is the SMILES notation for 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide?

The canonical SMILES for 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide is O=C(NCC1CCOCC1)c1nc(OCc2ccccc2)ccc1NC(=O)c1ccc(Cn2cc[n+](Cc3ccccc3)n2)c2ccccc12.

What is the InChIKey of 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide?

The InChIKey is SRNHLNVMVWNUPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H38N6O4/c47-39(35-16-15-32(33-13-7-8-14-34(33)35)27-46-22-21-45(44-46)26-30-9-3-1-4-10-30)42-36-17-18-37(50-28-31-11-5-2-6-12-31)43-38(36)40(48)41-25-29-19-23-49-24-20-29/h1-18,21-22,29H,19-20,23-28H2,(H-,41,42,47,48)/p+1.

What are the key properties of 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide?

3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide has a molecular weight of 667.79 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide is sourced from PubChem (CID 16737325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).