3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H27Cl2N3O4 — CID 11015913

IUPAC3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2nc(Cl)c(Cl)[nH]2)C(C(=O)OC2CCCCC2)=C(C)N1
InChIInChI=1S/C21H27Cl2N3O4/c1-10(2)29-20(27)14-11(3)24-12(4)15(16(14)19-25-17(22)18(23)26-19)21(28)30-13-8-6-5-7-9-13/h10,13,16,24H,5-9H2,1-4H3,(H,25,26)
InChIKeyXGYIORJMIRFYTN-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.78
Rot. Bonds5

About 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11015913) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11015913
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC Name3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2nc(Cl)c(Cl)[nH]2)C(C(=O)OC2CCCCC2)=C(C)N1
InChIInChI=1S/C21H27Cl2N3O4/c1-10(2)29-20(27)14-11(3)24-12(4)15(16(14)19-25-17(22)18(23)26-19)21(28)30-13-8-6-5-7-9-13/h10,13,16,24H,5-9H2,1-4H3,(H,25,26)
InChIKeyXGYIORJMIRFYTN-UHFFFAOYSA-N
XLogP4.78
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11015913) is 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2nc(Cl)c(Cl)[nH]2)C(C(=O)OC2CCCCC2)=C(C)N1.
What is the InChIKey of 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XGYIORJMIRFYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-10(2)29-20(27)14-11(3)24-12(4)15(16(14)19-25-17(22)18(23)26-19)21(28)30-13-8-6-5-7-9-13/h10,13,16,24H,5-9H2,1-4H3,(H,25,26).
What are the key properties of 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 456.37 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-cyclohexyl 5-O-propan-2-yl 4-(4,5-dichloro-1H-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).