3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C31H40ClN3O7 — CID 161224303

IUPAC3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCC1=C(C(=O)OCCOC(C)C)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCN(C)Cc2ccc(C)cc2)=C(C)N1.Cl
InChIInChI=1S/C31H39N3O7.ClH/c1-20(2)39-17-18-41-31(36)28-23(5)32-22(4)27(29(28)25-9-7-8-10-26(25)34(37)38)30(35)40-16-15-33(6)19-24-13-11-21(3)12-14-24;/h7-14,20,29,32H,15-19H2,1-6H3;1H
InChIKeyUXXMWQAJLWSPTB-UHFFFAOYSA-N
MW602.13 g/mol
LogP5.20
Rot. Bonds13

About 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 161224303) has the molecular formula C31H40ClN3O7 and a molecular weight of 602.13 g/mol. Its IUPAC name is 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
PubChem CID161224303
Molecular FormulaC31H40ClN3O7
Molecular Weight602.13 g/mol
Exact Mass601.26
IUPAC Name3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCC1=C(C(=O)OCCOC(C)C)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCN(C)Cc2ccc(C)cc2)=C(C)N1.Cl
InChIInChI=1S/C31H39N3O7.ClH/c1-20(2)39-17-18-41-31(36)28-23(5)32-22(4)27(29(28)25-9-7-8-10-26(25)34(37)38)30(35)40-16-15-33(6)19-24-13-11-21(3)12-14-24;/h7-14,20,29,32H,15-19H2,1-6H3;1H
InChIKeyUXXMWQAJLWSPTB-UHFFFAOYSA-N
XLogP5.20
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 55.20
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

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14304828
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88740091
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70059200
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 88636654
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 161224303) is 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is CC1=C(C(=O)OCCOC(C)C)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCN(C)Cc2ccc(C)cc2)=C(C)N1.Cl.
What is the InChIKey of 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is UXXMWQAJLWSPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O7.ClH/c1-20(2)39-17-18-41-31(36)28-23(5)32-22(4)27(29(28)25-9-7-8-10-26(25)34(37)38)30(35)40-16-15-33(6)19-24-13-11-21(3)12-14-24;/h7-14,20,29,32H,15-19H2,1-6H3;1H.
What are the key properties of 3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 602.13 g/mol, XLogP of 5.20, 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-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 161224303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).