N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide

C26H33N5O4 — CID 162160449

IUPACN-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCCCn3ccc(CC(=O)CC(C)C)cc3=O)nn2)c1
InChIInChI=1S/C26H33N5O4/c1-19(2)13-22(32)14-20-9-12-30(25(33)16-20)10-4-5-11-31-18-24(28-29-31)26(34)27-17-21-7-6-8-23(15-21)35-3/h6-9,12,15-16,18-19H,4-5,10-11,13-14,17H2,1-3H3,(H,27,34)
InChIKeyZMKDQQFQHCEUSV-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.02
Rot. Bonds13

About N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide

N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide (PubChem CID 162160449) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
PubChem CID162160449
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCCCn3ccc(CC(=O)CC(C)C)cc3=O)nn2)c1
InChIInChI=1S/C26H33N5O4/c1-19(2)13-22(32)14-20-9-12-30(25(33)16-20)10-4-5-11-31-18-24(28-29-31)26(34)27-17-21-7-6-8-23(15-21)35-3/h6-9,12,15-16,18-19H,4-5,10-11,13-14,17H2,1-3H3,(H,27,34)
InChIKeyZMKDQQFQHCEUSV-UHFFFAOYSA-N
XLogP3.02
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
1-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 53365318
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
CID 146527248
1-[2-fluoro-4-[4-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622517
2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
CID 118626149
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118638823
N-[(3-methoxyphenyl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 35676429

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide (CID 162160449) is N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(CCCCn3ccc(CC(=O)CC(C)C)cc3=O)nn2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
The InChIKey is ZMKDQQFQHCEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-19(2)13-22(32)14-20-9-12-30(25(33)16-20)10-4-5-11-31-18-24(28-29-31)26(34)27-17-21-7-6-8-23(15-21)35-3/h6-9,12,15-16,18-19H,4-5,10-11,13-14,17H2,1-3H3,(H,27,34).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 3.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-2-oxopentyl)-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 162160449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).