heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate

C25H31N3O5 — CID 154479248

IUPACheptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate
SMILESC#CCC1=C(C)N(C(N)=O)C(C)=C(C(=O)OCCCCCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H31N3O5/c1-5-7-8-9-12-16-33-24(29)22-18(4)27(25(26)30)17(3)19(13-6-2)23(22)20-14-10-11-15-21(20)28(31)32/h2,10-11,14-15,23H,5,7-9,12-13,16H2,1,3-4H3,(H2,26,30)
InChIKeyLGJXUWLYVQEHIA-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.16
Rot. Bonds10

About heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate

heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate (PubChem CID 154479248) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameheptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate
PubChem CID154479248
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameheptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate
SMILESC#CCC1=C(C)N(C(N)=O)C(C)=C(C(=O)OCCCCCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H31N3O5/c1-5-7-8-9-12-16-33-24(29)22-18(4)27(25(26)30)17(3)19(13-6-2)23(22)20-14-10-11-15-21(20)28(31)32/h2,10-11,14-15,23H,5,7-9,12-13,16H2,1,3-4H3,(H2,26,30)
InChIKeyLGJXUWLYVQEHIA-UHFFFAOYSA-N
XLogP5.16
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

octyl 1-carbamoyl-5-cyclopropyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylate
CID 154479253
octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676016
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676010
octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 46245685
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
hexyl 2-chloro-3-nitrobenzoate
CID 112580730

Frequently Asked Questions

What is the IUPAC name of heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate?
The IUPAC name of heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate (CID 154479248) is heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate?
The canonical SMILES for heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate is C#CCC1=C(C)N(C(N)=O)C(C)=C(C(=O)OCCCCCCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate?
The InChIKey is LGJXUWLYVQEHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-5-7-8-9-12-16-33-24(29)22-18(4)27(25(26)30)17(3)19(13-6-2)23(22)20-14-10-11-15-21(20)28(31)32/h2,10-11,14-15,23H,5,7-9,12-13,16H2,1,3-4H3,(H2,26,30).
What are the key properties of heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate?
heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-5-prop-2-ynyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 154479248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).