4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

C29H34N4O3 — CID 91033316

IUPAC4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
SMILESCCC(C)CC(=Cc1cc(-c2ccnc(C(=O)NCc3ccncc3)c2)ccc1C)C(=O)N(C)OC
InChIInChI=1S/C29H34N4O3/c1-6-20(2)15-26(29(35)33(4)36-5)17-25-16-23(8-7-21(25)3)24-11-14-31-27(18-24)28(34)32-19-22-9-12-30-13-10-22/h7-14,16-18,20H,6,15,19H2,1-5H3,(H,32,34)
InChIKeyGCVJMKYAYRKMGO-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.22
Rot. Bonds10

About 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 91033316) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
PubChem CID91033316
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
SMILESCCC(C)CC(=Cc1cc(-c2ccnc(C(=O)NCc3ccncc3)c2)ccc1C)C(=O)N(C)OC
InChIInChI=1S/C29H34N4O3/c1-6-20(2)15-26(29(35)33(4)36-5)17-25-16-23(8-7-21(25)3)24-11-14-31-27(18-24)28(34)32-19-22-9-12-30-13-10-22/h7-14,16-18,20H,6,15,19H2,1-5H3,(H,32,34)
InChIKeyGCVJMKYAYRKMGO-UHFFFAOYSA-N
XLogP5.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-N-methyl-5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxamide
CID 45377996
4-chloro-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 43088257
1-ethyl-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 110681696
3-methoxy-4-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 23530638
methyl [6-(pyridin-4-ylmethylcarbamoyl)pyrimidin-4-yl] carbonate
CID 69159261
6-(propylamino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109338279
2-N-[(2-methylphenyl)methyl]-4-N-(pyridin-4-ylmethyl)pyridine-2,4-dicarboxamide
CID 109085604
5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylic acid
CID 45377841
4-N-methyl-2-N-[(3-methylphenyl)methyl]-4-N-(2-pyridin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109085775
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 17401006
4-(4-bromo-3-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109213355
N-pentyl-4-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109213415

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide (CID 91033316) is 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide is CCC(C)CC(=Cc1cc(-c2ccnc(C(=O)NCc3ccncc3)c2)ccc1C)C(=O)N(C)OC.
What is the InChIKey of 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is GCVJMKYAYRKMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-6-20(2)15-26(29(35)33(4)36-5)17-25-16-23(8-7-21(25)3)24-11-14-31-27(18-24)28(34)32-19-22-9-12-30-13-10-22/h7-14,16-18,20H,6,15,19H2,1-5H3,(H,32,34).
What are the key properties of 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide?
4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[methoxy(methyl)carbamoyl]-4-methylhex-1-enyl]-4-methylphenyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 91033316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).