bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C36H37N3O4 — CID 11330630

IUPACbis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCc2ccccc2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCc2ccccc2)=C(C)N1
InChIInChI=1S/C36H37N3O4/c1-25-31(35(40)42-22-12-18-27-14-6-3-7-15-27)33(30-24-37-34(39-30)29-20-10-5-11-21-29)32(26(2)38-25)36(41)43-23-13-19-28-16-8-4-9-17-28/h3-11,14-17,20-21,24,33,38H,12-13,18-19,22-23H2,1-2H3,(H,37,39)
InChIKeyHBVNHFRFTCYRIU-UHFFFAOYSA-N
MW575.71 g/mol
LogP6.66
Rot. Bonds12

About bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11330630) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11330630
Molecular FormulaC36H37N3O4
Molecular Weight575.71 g/mol
Exact Mass575.28
IUPAC Namebis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCc2ccccc2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCc2ccccc2)=C(C)N1
InChIInChI=1S/C36H37N3O4/c1-25-31(35(40)42-22-12-18-27-14-6-3-7-15-27)33(30-24-37-34(39-30)29-20-10-5-11-21-29)32(26(2)38-25)36(41)43-23-13-19-28-16-8-4-9-17-28/h3-11,14-17,20-21,24,33,38H,12-13,18-19,22-23H2,1-2H3,(H,37,39)
InChIKeyHBVNHFRFTCYRIU-UHFFFAOYSA-N
XLogP6.66
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11204210
bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11168962
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694112
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694201
3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 54486898
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834166
3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11503173
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
2-phenylethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123271
2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4279161

Frequently Asked Questions

What is the IUPAC name of bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11330630) is bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCc2ccccc2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCc2ccccc2)=C(C)N1.
What is the InChIKey of bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HBVNHFRFTCYRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-25-31(35(40)42-22-12-18-27-14-6-3-7-15-27)33(30-24-37-34(39-30)29-20-10-5-11-21-29)32(26(2)38-25)36(41)43-23-13-19-28-16-8-4-9-17-28/h3-11,14-17,20-21,24,33,38H,12-13,18-19,22-23H2,1-2H3,(H,37,39).
What are the key properties of bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 575.71 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11330630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).