methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

C35H41N3O4 — CID 19834166

IUPACmethanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NC2CC2)C(c2ccccc2OCc2ccccc2)C(C(=O)OCCCc2ccccc2)=C(C)N1.CN
InChIInChI=1S/C34H36N2O4.CH5N/c1-23-30(33(37)36-27-19-20-27)32(28-17-9-10-18-29(28)40-22-26-14-7-4-8-15-26)31(24(2)35-23)34(38)39-21-11-16-25-12-5-3-6-13-25;1-2/h3-10,12-15,17-18,27,32,35H,11,16,19-22H2,1-2H3,(H,36,37);2H2,1H3
InChIKeyBARABRSRINWHDE-UHFFFAOYSA-N
MW567.73 g/mol
LogP5.53
Rot. Bonds11

About methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 19834166) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID19834166
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Namemethanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NC2CC2)C(c2ccccc2OCc2ccccc2)C(C(=O)OCCCc2ccccc2)=C(C)N1.CN
InChIInChI=1S/C34H36N2O4.CH5N/c1-23-30(33(37)36-27-19-20-27)32(28-17-9-10-18-29(28)40-22-26-14-7-4-8-15-26)31(24(2)35-23)34(38)39-21-11-16-25-12-5-3-6-13-25;1-2/h3-10,12-15,17-18,27,32,35H,11,16,19-22H2,1-2H3,(H,36,37);2H2,1H3
InChIKeyBARABRSRINWHDE-UHFFFAOYSA-N
XLogP5.53
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 67932000
2-(1,3-dioxoisoindol-2-yl)ethyl 5-(ethylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834157
2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989652
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
2-phenoxyethyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122629
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98052886
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705465

Frequently Asked Questions

What is the IUPAC name of methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (CID 19834166) is methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NC2CC2)C(c2ccccc2OCc2ccccc2)C(C(=O)OCCCc2ccccc2)=C(C)N1.CN.
What is the InChIKey of methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BARABRSRINWHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4.CH5N/c1-23-30(33(37)36-27-19-20-27)32(28-17-9-10-18-29(28)40-22-26-14-7-4-8-15-26)31(24(2)35-23)34(38)39-21-11-16-25-12-5-3-6-13-25;1-2/h3-10,12-15,17-18,27,32,35H,11,16,19-22H2,1-2H3,(H,36,37);2H2,1H3.
What are the key properties of methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19834166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).