3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C79H84N8O19 — CID 165017206

IUPAC3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCCO)=C(C)N1.CC1=C(C(=O)OC/C=C/c2ccncc2)C(c2cccc(N)c2)C(C(=O)OCCCO)=C(C)N1.CC1=C(C(=O)OC/C=C/c2ccncc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCCO)=C(C)N1
InChIInChI=1S/C27H28N2O7.C26H27N3O7.C26H29N3O5/c1-18-23(26(31)35-16-8-12-20-10-4-3-5-11-20)25(21-13-6-7-14-22(21)29(33)34)24(19(2)28-18)27(32)36-17-9-15-30;1-17-22(25(31)35-15-5-7-19-10-12-27-13-11-19)24(20-8-3-4-9-21(20)29(33)34)23(18(2)28-17)26(32)36-16-6-14-30;1-17-22(25(31)33-14-4-6-19-9-11-28-12-10-19)24(20-7-3-8-21(27)16-20)23(18(2)29-17)26(32)34-15-5-13-30/h3-8,10-14,25,28,30H,9,15-17H2,1-2H3;3-5,7-13,24,28,30H,6,14-16H2,1-2H3;3-4,6-12,16,24,29-30H,5,13-15,27H2,1-2H3/b12-8+;7-5+;6-4+
InChIKeyKPNDGTVQFDRKQG-LCUAVXBESA-N
MW1449.58 g/mol
LogP10.50
Rot. Bonds29

About 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 165017206) has the molecular formula C79H84N8O19 and a molecular weight of 1449.58 g/mol. Its IUPAC name is 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID165017206
Molecular FormulaC79H84N8O19
Molecular Weight1449.58 g/mol
Exact Mass1448.59
IUPAC Name3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCCO)=C(C)N1.CC1=C(C(=O)OC/C=C/c2ccncc2)C(c2cccc(N)c2)C(C(=O)OCCCO)=C(C)N1.CC1=C(C(=O)OC/C=C/c2ccncc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCCO)=C(C)N1
InChIInChI=1S/C27H28N2O7.C26H27N3O7.C26H29N3O5/c1-18-23(26(31)35-16-8-12-20-10-4-3-5-11-20)25(21-13-6-7-14-22(21)29(33)34)24(19(2)28-18)27(32)36-17-9-15-30;1-17-22(25(31)35-15-5-7-19-10-12-27-13-11-19)24(20-8-3-4-9-21(20)29(33)34)23(18(2)28-17)26(32)36-16-6-14-30;1-17-22(25(31)33-14-4-6-19-9-11-28-12-10-19)24(20-7-3-8-21(27)16-20)23(18(2)29-17)26(32)34-15-5-13-30/h3-8,10-14,25,28,30H,9,15-17H2,1-2H3;3-5,7-13,24,28,30H,6,14-16H2,1-2H3;3-4,6-12,16,24,29-30H,5,13-15,27H2,1-2H3/b12-8+;7-5+;6-4+
InChIKeyKPNDGTVQFDRKQG-LCUAVXBESA-N
XLogP10.50
TPSA392.66 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001449.58
LogP ≤ 510.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
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
(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-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366648
[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998939
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(4-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366636
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 146204538
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 165017206) is 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCCO)=C(C)N1.CC1=C(C(=O)OC/C=C/c2ccncc2)C(c2cccc(N)c2)C(C(=O)OCCCO)=C(C)N1.CC1=C(C(=O)OC/C=C/c2ccncc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCCO)=C(C)N1.
What is the InChIKey of 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KPNDGTVQFDRKQG-LCUAVXBESA-N. The full InChI is InChI=1S/C27H28N2O7.C26H27N3O7.C26H29N3O5/c1-18-23(26(31)35-16-8-12-20-10-4-3-5-11-20)25(21-13-6-7-14-22(21)29(33)34)24(19(2)28-18)27(32)36-17-9-15-30;1-17-22(25(31)35-15-5-7-19-10-12-27-13-11-19)24(20-8-3-4-9-21(20)29(33)34)23(18(2)28-17)26(32)36-16-6-14-30;1-17-22(25(31)33-14-4-6-19-9-11-28-12-10-19)24(20-7-3-8-21(27)16-20)23(18(2)29-17)26(32)34-15-5-13-30/h3-8,10-14,25,28,30H,9,15-17H2,1-2H3;3-5,7-13,24,28,30H,6,14-16H2,1-2H3;3-4,6-12,16,24,29-30H,5,13-15,27H2,1-2H3/b12-8+;7-5+;6-4+.
What are the key properties of 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 1449.58 g/mol, XLogP of 10.50, 29 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-hydroxypropyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;3-O-(3-hydroxypropyl) 5-O-[(E)-3-pyridin-4-ylprop-2-enyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 165017206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).