methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C24H25N3O6 — CID 3076990

IUPACmethyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)N(C)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O6/c1-15-20(23(28)26(3)33-14-17-9-6-5-7-10-17)22(21(16(2)25-15)24(29)32-4)18-11-8-12-19(13-18)27(30)31/h5-13,22,25H,14H2,1-4H3
InChIKeyGEBNHJAJLJDKMI-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.59
Rot. Bonds7

About methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 3076990) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID3076990
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Namemethyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)N(C)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O6/c1-15-20(23(28)26(3)33-14-17-9-6-5-7-10-17)22(21(16(2)25-15)24(29)32-4)18-11-8-12-19(13-18)27(30)31/h5-13,22,25H,14H2,1-4H3
InChIKeyGEBNHJAJLJDKMI-UHFFFAOYSA-N
XLogP3.59
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 3076990) is methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is GEBNHJAJLJDKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15-20(23(28)26(3)33-14-17-9-6-5-7-10-17)22(21(16(2)25-15)24(29)32-4)18-11-8-12-19(13-18)27(30)31/h5-13,22,25H,14H2,1-4H3.
What are the key properties of methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-5-[methyl(phenylmethoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3076990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).