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

C35H37N3O7 — CID 14052067

IUPAC5-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
SMILESCC1=C(C(=O)OCCOC/C=C/c2ccc(Cc3cccnc3)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C35H37N3O7/c1-23(2)45-35(40)32-25(4)37-24(3)31(33(32)29-10-5-11-30(21-29)38(41)42)34(39)44-19-18-43-17-7-9-26-12-14-27(15-13-26)20-28-8-6-16-36-22-28/h5-16,21-23,33,37H,17-20H2,1-4H3/b9-7+
InChIKeyGDBPHZYFCKTXAV-VQHVLOKHSA-N
MW611.70 g/mol
LogP6.04
Rot. Bonds13

About 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

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 (PubChem CID 14052067) has the molecular formula C35H37N3O7 and a molecular weight of 611.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID14052067
Molecular FormulaC35H37N3O7
Molecular Weight611.70 g/mol
Exact Mass611.26
IUPAC Name5-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
SMILESCC1=C(C(=O)OCCOC/C=C/c2ccc(Cc3cccnc3)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C35H37N3O7/c1-23(2)45-35(40)32-25(4)37-24(3)31(33(32)29-10-5-11-30(21-29)38(41)42)34(39)44-19-18-43-17-7-9-26-12-14-27(15-13-26)20-28-8-6-16-36-22-28/h5-16,21-23,33,37H,17-20H2,1-4H3/b9-7+
InChIKeyGDBPHZYFCKTXAV-VQHVLOKHSA-N
XLogP6.04
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-O-[2-[[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70416125
3-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 70435302
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
2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]butoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70415013
3-O-ethyl 5-O-[6-[(E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]hexyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14052049
[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998939
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54353431
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten
CID 163290661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)OCCOC/C=C/c2ccc(Cc3cccnc3)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of 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?
The InChIKey is GDBPHZYFCKTXAV-VQHVLOKHSA-N. The full InChI is InChI=1S/C35H37N3O7/c1-23(2)45-35(40)32-25(4)37-24(3)31(33(32)29-10-5-11-30(21-29)38(41)42)34(39)44-19-18-43-17-7-9-26-12-14-27(15-13-26)20-28-8-6-16-36-22-28/h5-16,21-23,33,37H,17-20H2,1-4H3/b9-7+.
What are the key properties of 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?
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 has a molecular weight of 611.70 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14052067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).