2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C31H40N3O5P — CID 88636654

IUPAC2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2C#N)C(P(=O)(OC(C)C)OC(C)C)=C(C)N1
InChIInChI=1S/C31H40N3O5P/c1-21(2)38-40(36,39-22(3)4)30-24(6)33-23(5)28(29(30)27-16-12-11-15-26(27)19-32)31(35)37-18-17-34(7)20-25-13-9-8-10-14-25/h8-16,21-22,29,33H,17-18,20H2,1-7H3
InChIKeyPBKCMOWQYLJQJZ-UHFFFAOYSA-N
MW565.65 g/mol
LogP6.47
Rot. Bonds12

About 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 88636654) has the molecular formula C31H40N3O5P and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID88636654
Molecular FormulaC31H40N3O5P
Molecular Weight565.65 g/mol
Exact Mass565.27
IUPAC Name2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2C#N)C(P(=O)(OC(C)C)OC(C)C)=C(C)N1
InChIInChI=1S/C31H40N3O5P/c1-21(2)38-40(36,39-22(3)4)30-24(6)33-23(5)28(29(30)27-16-12-11-15-26(27)19-32)31(35)37-18-17-34(7)20-25-13-9-8-10-14-25/h8-16,21-22,29,33H,17-18,20H2,1-7H3
InChIKeyPBKCMOWQYLJQJZ-UHFFFAOYSA-N
XLogP6.47
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 57210072
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
5-O-ethyl 3-O-propyl 2-amino-4-(2-cyanophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70636448
CID 142038793
CID 142038793
5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15665183
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14303276
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
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163141654
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10100001
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
3-O-methyl 5-O-(3-phenylprop-2-enyl) 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67937132

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 88636654) is 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2C#N)C(P(=O)(OC(C)C)OC(C)C)=C(C)N1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PBKCMOWQYLJQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N3O5P/c1-21(2)38-40(36,39-22(3)4)30-24(6)33-23(5)28(29(30)27-16-12-11-15-26(27)19-32)31(35)37-18-17-34(7)20-25-13-9-8-10-14-25/h8-16,21-22,29,33H,17-18,20H2,1-7H3.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 4-(2-cyanophenyl)-5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 88636654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).