N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

C46H43N11O6 — CID 157487908

IUPACN-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCCOCCCNC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.COC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIInChI=1S/C25H26N6O3.C21H17N5O3/c1-2-34-16-6-13-27-25(33)23-22(9-5-12-26-23)29-24(32)21-11-10-18(17-31-15-14-28-30-31)19-7-3-4-8-20(19)21;1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h3-5,7-12,14-15H,2,6,13,16-17H2,1H3,(H,27,33)(H,29,32);2-12H,13H2,1H3,(H,24,27)
InChIKeyBWXWLBNSKLJOAD-UHFFFAOYSA-N
MW845.92 g/mol
LogP6.20
Rot. Bonds15

About N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 157487908) has the molecular formula C46H43N11O6 and a molecular weight of 845.92 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
PubChem CID157487908
Molecular FormulaC46H43N11O6
Molecular Weight845.92 g/mol
Exact Mass845.34
IUPAC NameN-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCCOCCCNC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.COC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIInChI=1S/C25H26N6O3.C21H17N5O3/c1-2-34-16-6-13-27-25(33)23-22(9-5-12-26-23)29-24(32)21-11-10-18(17-31-15-14-28-30-31)19-7-3-4-8-20(19)21;1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h3-5,7-12,14-15H,2,6,13,16-17H2,1H3,(H,27,33)(H,29,32);2-12H,13H2,1H3,(H,24,27)
InChIKeyBWXWLBNSKLJOAD-UHFFFAOYSA-N
XLogP6.20
TPSA210.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.92
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

6-methoxy-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-{[4-(1H-1,2,3-triazol-1-ylmethyl)-1-naphthoyl]amino}pyridine-2-carboxamide
CID 16738321
methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
CID 162666448
(R)-(4-benzyl-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl isoquinoline-5-carboxylate
CID 45486077
(R)-(4-(4-methylbenzyl)-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl isoquinoline-5-carboxylate
CID 45486080
US10730832, Example 97
CID 145422561
US10730832, Example 95
CID 145422567
US10730832, Example 96
CID 145422569
US10730832, Example 44
CID 145422641
US10730832, Example 56
CID 145422670
US10730832, Example 100
CID 145422694
US10730832, Example 103
CID 145422715
US10730832, Example 104
CID 145422749

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (CID 157487908) is N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is CCOCCCNC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.COC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.
What is the InChIKey of N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is BWXWLBNSKLJOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3.C21H17N5O3/c1-2-34-16-6-13-27-25(33)23-22(9-5-12-26-23)29-24(32)21-11-10-18(17-31-15-14-28-30-31)19-7-3-4-8-20(19)21;1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h3-5,7-12,14-15H,2,6,13,16-17H2,1H3,(H,27,33)(H,29,32);2-12H,13H2,1H3,(H,24,27).
What are the key properties of N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 845.92 g/mol, XLogP of 6.20, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 157487908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).