[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate

C22H30N2O7 — CID 70460064

IUPAC[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCCC(C)N)C1c1cccc(OC)c1
InChIInChI=1S/C22H30N2O7/c1-13(23)8-7-11-29-22(26)31-20-15(3)24-14(2)19(30-21(25)28-5)18(20)16-9-6-10-17(12-16)27-4/h6,9-10,12-13,18,24H,7-8,11,23H2,1-5H3
InChIKeyZNXBSBBBOPYZIC-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.91
Rot. Bonds8

About [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate

[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70460064) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70460064
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCCC(C)N)C1c1cccc(OC)c1
InChIInChI=1S/C22H30N2O7/c1-13(23)8-7-11-29-22(26)31-20-15(3)24-14(2)19(30-21(25)28-5)18(20)16-9-6-10-17(12-16)27-4/h6,9-10,12-13,18,24H,7-8,11,23H2,1-5H3
InChIKeyZNXBSBBBOPYZIC-UHFFFAOYSA-N
XLogP3.91
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70354419
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70555762
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
diethyl 4-(3-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758718
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
CID 70484752
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402
[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70474320
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70460064) is [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCCC(C)N)C1c1cccc(OC)c1.
What is the InChIKey of [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is ZNXBSBBBOPYZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-13(23)8-7-11-29-22(26)31-20-15(3)24-14(2)19(30-21(25)28-5)18(20)16-9-6-10-17(12-16)27-4/h6,9-10,12-13,18,24H,7-8,11,23H2,1-5H3.
What are the key properties of [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 434.49 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70460064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).