cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate

C23H28N2O8S — CID 70616152

IUPACcyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
SMILESCSCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC2CCCC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O8S/c1-14-20(32-22(26)30-12-13-34-3)19(17-10-6-7-11-18(17)25(28)29)21(15(2)24-14)33-23(27)31-16-8-4-5-9-16/h6-7,10-11,16,19,24H,4-5,8-9,12-13H2,1-3H3
InChIKeyISHTWNGBKBPINW-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.36
Rot. Bonds8

About cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate

cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate (PubChem CID 70616152) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate.

Molecular Properties

Compound Namecyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
PubChem CID70616152
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Namecyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
SMILESCSCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC2CCCC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O8S/c1-14-20(32-22(26)30-12-13-34-3)19(17-10-6-7-11-18(17)25(28)29)21(15(2)24-14)33-23(27)31-16-8-4-5-9-16/h6-7,10-11,16,19,24H,4-5,8-9,12-13H2,1-3H3
InChIKeyISHTWNGBKBPINW-UHFFFAOYSA-N
XLogP5.36
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate?
The IUPAC name of cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate (CID 70616152) is cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate.
What is the SMILES notation for cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate?
The canonical SMILES for cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate is CSCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC2CCCC2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate?
The InChIKey is ISHTWNGBKBPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-14-20(32-22(26)30-12-13-34-3)19(17-10-6-7-11-18(17)25(28)29)21(15(2)24-14)33-23(27)31-16-8-4-5-9-16/h6-7,10-11,16,19,24H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate?
cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate has a molecular weight of 492.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate is sourced from PubChem (CID 70616152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).