5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C38H42N2O10 — CID 70466504

IUPAC5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(C3OC(C)(C)OC3COCc3ccccc3)cc2OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C38H42N2O10/c1-23-32(36(41)46-6)34(27-13-10-14-29(19-27)40(43)44)33(24(2)39-23)37(42)48-18-17-26-15-16-28(20-30(26)45-5)35-31(49-38(3,4)50-35)22-47-21-25-11-8-7-9-12-25/h7-16,19-20,31,34-35,39H,17-18,21-22H2,1-6H3
InChIKeyNPERYCCVEACUJH-UHFFFAOYSA-N
MW686.76 g/mol
LogP6.21
Rot. Bonds13

About 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70466504) has the molecular formula C38H42N2O10 and a molecular weight of 686.76 g/mol. Its IUPAC name is 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70466504
Molecular FormulaC38H42N2O10
Molecular Weight686.76 g/mol
Exact Mass686.28
IUPAC Name5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(C3OC(C)(C)OC3COCc3ccccc3)cc2OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C38H42N2O10/c1-23-32(36(41)46-6)34(27-13-10-14-29(19-27)40(43)44)33(24(2)39-23)37(42)48-18-17-26-15-16-28(20-30(26)45-5)35-31(49-38(3,4)50-35)22-47-21-25-11-8-7-9-12-25/h7-16,19-20,31,34-35,39H,17-18,21-22H2,1-6H3
InChIKeyNPERYCCVEACUJH-UHFFFAOYSA-N
XLogP6.21
TPSA144.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67808984
5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13318041
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70413045
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14748231
5-O-[2-[benzyl(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;ethyl acetate;hydrochloride
CID 175544551

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70466504) is 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(C3OC(C)(C)OC3COCc3ccccc3)cc2OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NPERYCCVEACUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O10/c1-23-32(36(41)46-6)34(27-13-10-14-29(19-27)40(43)44)33(24(2)39-23)37(42)48-18-17-26-15-16-28(20-30(26)45-5)35-31(49-38(3,4)50-35)22-47-21-25-11-8-7-9-12-25/h7-16,19-20,31,34-35,39H,17-18,21-22H2,1-6H3.
What are the key properties of 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 686.76 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methoxyphenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70466504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).