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

C37H43ClN4O6 — CID 70435302

IUPAC3-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
SMILESCC(=Cc1ccc(Cc2cccnc2)cc1)CN(C)CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C37H42N4O6.ClH/c1-24(2)47-37(43)34-27(5)39-26(4)33(35(34)31-10-7-11-32(21-31)41(44)45)36(42)46-18-17-40(6)23-25(3)19-28-12-14-29(15-13-28)20-30-9-8-16-38-22-30;/h7-16,19,21-22,24,35,39H,17-18,20,23H2,1-6H3;1H
InChIKeyXPAKKWFVYYFOAK-UHFFFAOYSA-N
MW675.23 g/mol
LogP6.77
Rot. Bonds13

About 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

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 (PubChem CID 70435302) has the molecular formula C37H43ClN4O6 and a molecular weight of 675.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID70435302
Molecular FormulaC37H43ClN4O6
Molecular Weight675.23 g/mol
Exact Mass674.29
IUPAC Name3-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
SMILESCC(=Cc1ccc(Cc2cccnc2)cc1)CN(C)CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C37H42N4O6.ClH/c1-24(2)47-37(43)34-27(5)39-26(4)33(35(34)31-10-7-11-32(21-31)41(44)45)36(42)46-18-17-40(6)23-25(3)19-28-12-14-29(15-13-28)20-30-9-8-16-38-22-30;/h7-16,19,21-22,24,35,39H,17-18,20,23H2,1-6H3;1H
InChIKeyXPAKKWFVYYFOAK-UHFFFAOYSA-N
XLogP6.77
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.23
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

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
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-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54173010
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
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
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
3-O-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14548280
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;ethyl acetate;hydrochloride
CID 175544551
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
5-O-[2-[benzyl(trideuteriomethyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 71750994
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=Cc1ccc(Cc2cccnc2)cc1)CN(C)CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 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?
The InChIKey is XPAKKWFVYYFOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O6.ClH/c1-24(2)47-37(43)34-27(5)39-26(4)33(35(34)31-10-7-11-32(21-31)41(44)45)36(42)46-18-17-40(6)23-25(3)19-28-12-14-29(15-13-28)20-30-9-8-16-38-22-30;/h7-16,19,21-22,24,35,39H,17-18,20,23H2,1-6H3;1H.
What are the key properties of 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?
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 has a molecular weight of 675.23 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70435302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).