hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C24H31N3O5 — CID 14676010

IUPAChexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESC=CCNC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31N3O5/c1-5-7-8-11-15-32-24(29)21-17(4)26-16(3)20(23(28)25-14-6-2)22(21)18-12-9-10-13-19(18)27(30)31/h6,9-10,12-13,22,26H,2,5,7-8,11,14-15H2,1,3-4H3,(H,25,28)
InChIKeyWXNNXGHQPQPDEH-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.26
Rot. Bonds11

About hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 14676010) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namehexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID14676010
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namehexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESC=CCNC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31N3O5/c1-5-7-8-11-15-32-24(29)21-17(4)26-16(3)20(23(28)25-14-6-2)22(21)18-12-9-10-13-19(18)27(30)31/h6,9-10,12-13,22,26H,2,5,7-8,11,14-15H2,1,3-4H3,(H,25,28)
InChIKeyWXNNXGHQPQPDEH-UHFFFAOYSA-N
XLogP4.26
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676016
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921
5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88740091
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 46245685
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate
CID 154479253
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021

Frequently Asked Questions

What is the IUPAC name of hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 14676010) is hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is C=CCNC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WXNNXGHQPQPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-7-8-11-15-32-24(29)21-17(4)26-16(3)20(23(28)25-14-6-2)22(21)18-12-9-10-13-19(18)27(30)31/h6,9-10,12-13,22,26H,2,5,7-8,11,14-15H2,1,3-4H3,(H,25,28).
What are the key properties of hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14676010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).