ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate

C35H46N4O3 — CID 137412713

About ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate

ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 137412713) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate
• PubChem CID: 137412713
• Molecular Formula: C35H46N4O3
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.36
• IUPAC Name: ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCN(C)CC5)c(CC)c4)C(C)CCC3)n2)c1CC
• InChI: InChI=1S/C35H46N4O3/c1-6-25-21-27(15-16-28(25)26-17-19-38(5)20-18-26)42-23-31-24(4)11-9-12-29(31)32-13-10-14-34(37-32)39-33(7-2)30(22-36-39)35(40)41-8-3/h10,13-16,21-22,24,26H,6-9,11-12,17-20,23H2,1-5H3
• InChIKey: FNIGNMGIZYMNHQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate (CID 137412713) is ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCN(C)CC5)c(CC)c4)C(C)CCC3)n2)c1CC.

What is the InChIKey of ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The InChIKey is FNIGNMGIZYMNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-6-25-21-27(15-16-28(25)26-17-19-38(5)20-18-26)42-23-31-24(4)11-9-12-29(31)32-13-10-14-34(37-32)39-33(7-2)30(22-36-39)35(40)41-8-3/h10,13-16,21-22,24,26H,6-9,11-12,17-20,23H2,1-5H3.

What are the key properties of ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate?

ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 570.78 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 137412713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).