1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone

C27H40N2O2 — CID 155396283

About 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone

1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 155396283) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone
• PubChem CID: 155396283
• Molecular Formula: C27H40N2O2
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.31
• IUPAC Name: 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone
• SMILES: COCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C)cn4)C4CC4C32)C1
• InChI: InChI=1S/C27H40N2O2/c1-16-12-28-29(13-16)14-24(30)26-23-11-22(23)25-21-7-5-18-10-17(15-31-3)4-6-19(18)20(21)8-9-27(25,26)2/h12-13,17-23,25-26H,4-11,14-15H2,1-3H3
• InChIKey: BPFVYEZXRNIABC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone (CID 155396283) is 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone is COCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C)cn4)C4CC4C32)C1.

What is the InChIKey of 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone?

The InChIKey is BPFVYEZXRNIABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-16-12-28-29(13-16)14-24(30)26-23-11-22(23)25-21-7-5-18-10-17(15-31-3)4-6-19(18)20(21)8-9-27(25,26)2/h12-13,17-23,25-26H,4-11,14-15H2,1-3H3.

What are the key properties of 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone?

1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 424.63 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 155396283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).