5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C32H29N5O8 — CID 19100144

IUPAC5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC/C=C/c2ccc(Cc3ncc[nH]3)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)ON2C(=O)CCC2=O)=C(C)N1
InChIInChI=1S/C32H29N5O8/c1-19-28(31(40)44-16-4-5-21-8-10-22(11-9-21)17-25-33-14-15-34-25)30(23-6-3-7-24(18-23)37(42)43)29(20(2)35-19)32(41)45-36-26(38)12-13-27(36)39/h3-11,14-15,18,30,35H,12-13,16-17H2,1-2H3,(H,33,34)/b5-4+
InChIKeyBTTJBGSDCHCQQF-SNAWJCMRSA-N
MW611.61 g/mol
LogP4.01
Rot. Bonds10

About 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19100144) has the molecular formula C32H29N5O8 and a molecular weight of 611.61 g/mol. Its IUPAC name is 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19100144
Molecular FormulaC32H29N5O8
Molecular Weight611.61 g/mol
Exact Mass611.20
IUPAC Name5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC/C=C/c2ccc(Cc3ncc[nH]3)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)ON2C(=O)CCC2=O)=C(C)N1
InChIInChI=1S/C32H29N5O8/c1-19-28(31(40)44-16-4-5-21-8-10-22(11-9-21)17-25-33-14-15-34-25)30(23-6-3-7-24(18-23)37(42)43)29(20(2)35-19)32(41)45-36-26(38)12-13-27(36)39/h3-11,14-15,18,30,35H,12-13,16-17H2,1-2H3,(H,33,34)/b5-4+
InChIKeyBTTJBGSDCHCQQF-SNAWJCMRSA-N
XLogP4.01
TPSA173.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86747593
5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67842742
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 72740560
5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842773
3-O-methyl 5-O-(3-naphthalen-2-ylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67936999
bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86741578
[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998939
5-O-propan-2-yl 3-O-[2-[(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14052067
[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14998987

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19100144) is 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC/C=C/c2ccc(Cc3ncc[nH]3)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)ON2C(=O)CCC2=O)=C(C)N1.
What is the InChIKey of 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BTTJBGSDCHCQQF-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H29N5O8/c1-19-28(31(40)44-16-4-5-21-8-10-22(11-9-21)17-25-33-14-15-34-25)30(23-6-3-7-24(18-23)37(42)43)29(20(2)35-19)32(41)45-36-26(38)12-13-27(36)39/h3-11,14-15,18,30,35H,12-13,16-17H2,1-2H3,(H,33,34)/b5-4+.
What are the key properties of 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 611.61 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19100144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).