octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C26H33N3O5 — CID 14676016

IUPACoctyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESC#CCNC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H33N3O5/c1-5-7-8-9-10-13-17-34-26(31)23-19(4)28-18(3)22(25(30)27-16-6-2)24(23)20-14-11-12-15-21(20)29(32)33/h2,11-12,14-15,24,28H,5,7-10,13,16-17H2,1,3-4H3,(H,27,30)
InChIKeyIOERPRRZVMVESQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.48
Rot. Bonds12

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

octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 14676016) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameoctyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID14676016
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nameoctyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESC#CCNC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H33N3O5/c1-5-7-8-9-10-13-17-34-26(31)23-19(4)28-18(3)22(25(30)27-16-6-2)24(23)20-14-11-12-15-21(20)29(32)33/h2,11-12,14-15,24,28H,5,7-10,13,16-17H2,1,3-4H3,(H,27,30)
InChIKeyIOERPRRZVMVESQ-UHFFFAOYSA-N
XLogP4.48
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676010
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
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
heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate
CID 154479248
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
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547
butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide
CID 160581943

Frequently Asked Questions

What is the IUPAC name of octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 14676016) is octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is C#CCNC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is IOERPRRZVMVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-7-8-9-10-13-17-34-26(31)23-19(4)28-18(3)22(25(30)27-16-6-2)24(23)20-14-11-12-15-21(20)29(32)33/h2,11-12,14-15,24,28H,5,7-10,13,16-17H2,1,3-4H3,(H,27,30).
What are the key properties of octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14676016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).