1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine

C27H36N4O2 — CID 29000140

About 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine

1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine (PubChem CID 29000140) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
• PubChem CID: 29000140
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
• SMILES: COc1ccc(-c2[nH]ncc2CN(C)C[C@H]2CCCN(CCc3ccccc3OC)C2)cc1
• InChI: InChI=1S/C27H36N4O2/c1-30(20-24-17-28-29-27(24)23-10-12-25(32-2)13-11-23)18-21-7-6-15-31(19-21)16-14-22-8-4-5-9-26(22)33-3/h4-5,8-13,17,21H,6-7,14-16,18-20H2,1-3H3,(H,28,29)/t21-/m1/s1
• InChIKey: LELLUXQOOMUSBO-OAQYLSRUSA-N
• XLogP: 4.48
• TPSA: 53.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?

The IUPAC name of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine (CID 29000140) is 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine.

What is the SMILES notation for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?

The canonical SMILES for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine is COc1ccc(-c2[nH]ncc2CN(C)C[C@H]2CCCN(CCc3ccccc3OC)C2)cc1.

What is the InChIKey of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?

The InChIKey is LELLUXQOOMUSBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-30(20-24-17-28-29-27(24)23-10-12-25(32-2)13-11-23)18-21-7-6-15-31(19-21)16-14-22-8-4-5-9-26(22)33-3/h4-5,8-13,17,21H,6-7,14-16,18-20H2,1-3H3,(H,28,29)/t21-/m1/s1.

What are the key properties of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?

1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine has a molecular weight of 448.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 29000140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).