5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C40H46N4O12 — CID 13069167

IUPAC5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C40H46N4O12/c1-7-53-37(45)31-23(3)41-25(5)33(35(31)27-15-13-17-29(21-27)43(49)50)39(47)55-19-11-9-10-12-20-56-40(48)34-26(6)42-24(4)32(38(46)54-8-2)36(34)28-16-14-18-30(22-28)44(51)52/h13-18,21-22,35-36,41-42H,7-12,19-20H2,1-6H3
InChIKeyCKBQNMWEHMDPAO-UHFFFAOYSA-N
MW774.82 g/mol
LogP6.45
Rot. Bonds17

About 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13069167) has the molecular formula C40H46N4O12 and a molecular weight of 774.82 g/mol. Its IUPAC name is 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID13069167
Molecular FormulaC40H46N4O12
Molecular Weight774.82 g/mol
Exact Mass774.31
IUPAC Name5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C40H46N4O12/c1-7-53-37(45)31-23(3)41-25(5)33(35(31)27-15-13-17-29(21-27)43(49)50)39(47)55-19-11-9-10-12-20-56-40(48)34-26(6)42-24(4)32(38(46)54-8-2)36(34)28-16-14-18-30(22-28)44(51)52/h13-18,21-22,35-36,41-42H,7-12,19-20H2,1-6H3
InChIKeyCKBQNMWEHMDPAO-UHFFFAOYSA-N
XLogP6.45
TPSA215.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.82
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-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

Nifedipine
CID 4485
Nicardipine
CID 4474
Nimodipine
CID 4497
Nisoldipine
CID 4499
Nitrendipine
CID 4507
Nicardipine Hydrochloride
CID 41114
Nilvadipine
CID 4494
Lercanidipine
CID 65866
Azelnidipine
CID 65948
Cilnidipine
CID 5282138
Benidipine
CID 656668
Manidipine
CID 4008

Frequently Asked Questions

What is the IUPAC name of 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 13069167) is 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CKBQNMWEHMDPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O12/c1-7-53-37(45)31-23(3)41-25(5)33(35(31)27-15-13-17-29(21-27)43(49)50)39(47)55-19-11-9-10-12-20-56-40(48)34-26(6)42-24(4)32(38(46)54-8-2)36(34)28-16-14-18-30(22-28)44(51)52/h13-18,21-22,35-36,41-42H,7-12,19-20H2,1-6H3.
What are the key properties of 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 774.82 g/mol, XLogP of 6.45, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13069167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).