N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide

C34H39N5O3 — CID 44528551

About N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide (PubChem CID 44528551) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide
• PubChem CID: 44528551
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide
• SMILES: N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)nc2)cc1
• InChI: InChI=1S/C34H39N5O3/c35-21-24-7-9-25(10-8-24)28-12-14-31(38-22-28)34(41)37-17-3-4-18-39-19-15-27(16-20-39)30-13-11-26-5-1-2-6-29(26)33(30)42-23-32(36)40/h7-14,22,27H,1-6,15-20,23H2,(H2,36,40)(H,37,41)
• InChIKey: RMEQJXKDTZNJRT-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 121.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide (CID 44528551) is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide is N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)nc2)cc1.

What is the InChIKey of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide?

The InChIKey is RMEQJXKDTZNJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c35-21-24-7-9-25(10-8-24)28-12-14-31(38-22-28)34(41)37-17-3-4-18-39-19-15-27(16-20-39)30-13-11-26-5-1-2-6-29(26)33(30)42-23-32(36)40/h7-14,22,27H,1-6,15-20,23H2,(H2,36,40)(H,37,41).

What are the key properties of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide?

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-5-(4-cyanophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 44528551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).