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

C40H39N6O4+ — CID 16737325

IUPAC3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide
SMILESO=C(NCC1CCOCC1)c1nc(OCc2ccccc2)ccc1NC(=O)c1ccc(Cn2cc[n+](Cc3ccccc3)n2)c2ccccc12
InChIInChI=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
InChIKeySRNHLNVMVWNUPR-UHFFFAOYSA-O
MW667.79 g/mol
LogP5.80
Rot. Bonds12

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 Name3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide
PubChem CID16737325
Molecular FormulaC40H39N6O4+
Molecular Weight667.79 g/mol
Exact Mass667.30
IUPAC Name3-[[4-[(3-benzyltriazol-3-ium-1-yl)methyl]naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)-6-phenylmethoxypyridine-2-carboxamide
SMILESO=C(NCC1CCOCC1)c1nc(OCc2ccccc2)ccc1NC(=O)c1ccc(Cn2cc[n+](Cc3ccccc3)n2)c2ccccc12
InChIInChI=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
InChIKeySRNHLNVMVWNUPR-UHFFFAOYSA-O
XLogP5.80
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).