3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H31FN2O5 — CID 3058740

IUPAC3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(CN3CCCCC3)o2)C1c1ccccc1F
InChIInChI=1S/C27H31FN2O5/c1-17-23(26(31)33-3)25(21-9-5-6-10-22(21)28)24(18(2)29-17)27(32)34-16-20-12-11-19(35-20)15-30-13-7-4-8-14-30/h5-6,9-12,25,29H,4,7-8,13-16H2,1-3H3
InChIKeyBFLVNSZFGLVPLU-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.56
Rot. Bonds7

About 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3058740) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3058740
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(CN3CCCCC3)o2)C1c1ccccc1F
InChIInChI=1S/C27H31FN2O5/c1-17-23(26(31)33-3)25(21-9-5-6-10-22(21)28)24(18(2)29-17)27(32)34-16-20-12-11-19(35-20)15-30-13-7-4-8-14-30/h5-6,9-12,25,29H,4,7-8,13-16H2,1-3H3
InChIKeyBFLVNSZFGLVPLU-UHFFFAOYSA-N
XLogP4.56
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3058740) is 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(CN3CCCCC3)o2)C1c1ccccc1F.
What is the InChIKey of 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BFLVNSZFGLVPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-17-23(26(31)33-3)25(21-9-5-6-10-22(21)28)24(18(2)29-17)27(32)34-16-20-12-11-19(35-20)15-30-13-7-4-8-14-30/h5-6,9-12,25,29H,4,7-8,13-16H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 482.55 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[[5-(piperidin-1-ylmethyl)furan-2-yl]methyl] 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3058740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).