(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine

C27H34N4O2 — CID 177314128

About (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine

(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine (PubChem CID 177314128) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine.

Molecular Properties

• Compound Name: (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine
• PubChem CID: 177314128
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine
• SMILES: CO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCC(c3cn[nH]c3)CC2)C1
• InChI: InChI=1S/C27H34N4O2/c1-32-26-12-9-20-14-22(6-5-21(20)15-26)27(30-33-2)23-4-3-13-31(18-23)25-10-7-19(8-11-25)24-16-28-29-17-24/h5-6,9,12,14-17,19,23,25H,3-4,7-8,10-11,13,18H2,1-2H3,(H,28,29)/b30-27-
• InChIKey: LJYNDRCYVRYCSS-IKPAITLHSA-N
• XLogP: 5.36
• TPSA: 62.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine?

The IUPAC name of (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine (CID 177314128) is (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine.

What is the SMILES notation for (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine?

The canonical SMILES for (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine is CO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCC(c3cn[nH]c3)CC2)C1.

What is the InChIKey of (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine?

The InChIKey is LJYNDRCYVRYCSS-IKPAITLHSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-32-26-12-9-20-14-22(6-5-21(20)15-26)27(30-33-2)23-4-3-13-31(18-23)25-10-7-19(8-11-25)24-16-28-29-17-24/h5-6,9,12,14-17,19,23,25H,3-4,7-8,10-11,13,18H2,1-2H3,(H,28,29)/b30-27-.

What are the key properties of (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine?

(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine has a molecular weight of 446.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine is sourced from PubChem (CID 177314128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).