5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H27ClN2O5 — CID 70064998

IUPAC5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)c2ccc(N(C)C)o2)C1c1ccccc1Cl
InChIInChI=1S/C24H27ClN2O5/c1-13-20(23(28)30-6)22(16-9-7-8-10-17(16)25)21(14(2)26-13)24(29)31-15(3)18-11-12-19(32-18)27(4)5/h7-12,15,22,26H,1-6H3
InChIKeyRHHAVGQHUKKOFF-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.71
Rot. Bonds6

About 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70064998) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70064998
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)c2ccc(N(C)C)o2)C1c1ccccc1Cl
InChIInChI=1S/C24H27ClN2O5/c1-13-20(23(28)30-6)22(16-9-7-8-10-17(16)25)21(14(2)26-13)24(29)31-15(3)18-11-12-19(32-18)27(4)5/h7-12,15,22,26H,1-6H3
InChIKeyRHHAVGQHUKKOFF-UHFFFAOYSA-N
XLogP4.71
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 92857308
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate
CID 19835206
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
CID 70585326
CID 70585326
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86338878
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfonyl-1,4-dihydropyridine-3-carboxylate
CID 19835231
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 19816797
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70064998) is 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)c2ccc(N(C)C)o2)C1c1ccccc1Cl.
What is the InChIKey of 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RHHAVGQHUKKOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-13-20(23(28)30-6)22(16-9-7-8-10-17(16)25)21(14(2)26-13)24(29)31-15(3)18-11-12-19(32-18)27(4)5/h7-12,15,22,26H,1-6H3.
What are the key properties of 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 458.94 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70064998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).