2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate

C22H23N3O4 — CID 10596738

IUPAC2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2cccc(C)n2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C22H23N3O4/c1-14-8-7-11-18(23-14)20-19(15(2)24-16(3)21(20)25(27)28)22(26)29-13-12-17-9-5-4-6-10-17/h4-11,20,24H,12-13H2,1-3H3
InChIKeyMKHBXUYAPNMUMK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.64
Rot. Bonds6

About 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate

2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate (PubChem CID 10596738) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
PubChem CID10596738
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2cccc(C)n2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C22H23N3O4/c1-14-8-7-11-18(23-14)20-19(15(2)24-16(3)21(20)25(27)28)22(26)29-13-12-17-9-5-4-6-10-17/h4-11,20,24H,12-13H2,1-3H3
InChIKeyMKHBXUYAPNMUMK-UHFFFAOYSA-N
XLogP3.64
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate (CID 10596738) is 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2cccc(C)n2)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MKHBXUYAPNMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-8-7-11-18(23-14)20-19(15(2)24-16(3)21(20)25(27)28)22(26)29-13-12-17-9-5-4-6-10-17/h4-11,20,24H,12-13H2,1-3H3.
What are the key properties of 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate?
2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10596738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).