(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol

C58H68N6O13 — CID 159946613

IUPAC(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2ccccc2)C1.COC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@H]1c1cccc([N+](=O)[O-])c1.COC(=O)C1=C(C)NC(C)=C(C(=O)OC2(C)CCN(CCc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H33N3O6.C16H16N2O6.C13H19NO/c1-19-24(27(33)37-4)26(22-11-8-12-23(17-22)32(35)36)25(20(2)30-19)28(34)38-29(3)14-16-31(18-29)15-13-21-9-6-5-7-10-21;1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23;1-13(15)8-10-14(11-13)9-7-12-5-3-2-4-6-12/h5-12,17,26,30H,13-16,18H2,1-4H3;4-7,14,17H,1-3H3,(H,19,20);2-6,15H,7-11H2,1H3/t26-,29?;14-;/m01./s1
InChIKeyOBOLHHTYNPSRTE-NEECVCHHSA-N
MW1057.21 g/mol
LogP8.03
Rot. Bonds15

About (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol

(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol (PubChem CID 159946613) has the molecular formula C58H68N6O13 and a molecular weight of 1057.21 g/mol. Its IUPAC name is (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol
PubChem CID159946613
Molecular FormulaC58H68N6O13
Molecular Weight1057.21 g/mol
Exact Mass1056.48
IUPAC Name(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2ccccc2)C1.COC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@H]1c1cccc([N+](=O)[O-])c1.COC(=O)C1=C(C)NC(C)=C(C(=O)OC2(C)CCN(CCc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H33N3O6.C16H16N2O6.C13H19NO/c1-19-24(27(33)37-4)26(22-11-8-12-23(17-22)32(35)36)25(20(2)30-19)28(34)38-29(3)14-16-31(18-29)15-13-21-9-6-5-7-10-21;1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23;1-13(15)8-10-14(11-13)9-7-12-5-3-2-4-6-12/h5-12,17,26,30H,13-16,18H2,1-4H3;4-7,14,17H,1-3H3,(H,19,20);2-6,15H,7-11H2,1H3/t26-,29?;14-;/m01./s1
InChIKeyOBOLHHTYNPSRTE-NEECVCHHSA-N
XLogP8.03
TPSA253.25 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.21
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 77146912
3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 77146911
5-O-[(3R)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66576057
5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66575812
5-O-[1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66575979
5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66575898
5-O-[(3S)-1-[(3,4-difluorophenyl)methyl]-3-methylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66576060
3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66576688
5-O-[(3S)-1-(3,3-diphenylpropyl)-3-methylpyrrolidin-3-yl] 3-O-ethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 66576446
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449

Frequently Asked Questions

What is the IUPAC name of (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol?
The IUPAC name of (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol (CID 159946613) is (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol.
What is the SMILES notation for (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol?
The canonical SMILES for (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol is CC1(O)CCN(CCc2ccccc2)C1.COC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@H]1c1cccc([N+](=O)[O-])c1.COC(=O)C1=C(C)NC(C)=C(C(=O)OC2(C)CCN(CCc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol?
The InChIKey is OBOLHHTYNPSRTE-NEECVCHHSA-N. The full InChI is InChI=1S/C29H33N3O6.C16H16N2O6.C13H19NO/c1-19-24(27(33)37-4)26(22-11-8-12-23(17-22)32(35)36)25(20(2)30-19)28(34)38-29(3)14-16-31(18-29)15-13-21-9-6-5-7-10-21;1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23;1-13(15)8-10-14(11-13)9-7-12-5-3-2-4-6-12/h5-12,17,26,30H,13-16,18H2,1-4H3;4-7,14,17H,1-3H3,(H,19,20);2-6,15H,7-11H2,1H3/t26-,29?;14-;/m01./s1.
What are the key properties of (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol?
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol has a molecular weight of 1057.21 g/mol, XLogP of 8.03, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-methyl-1-(2-phenylethyl)pyrrolidin-3-ol is sourced from PubChem (CID 159946613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).