4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide

C37H41N3O2 — CID 44532842

About 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide

4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide (PubChem CID 44532842) has the molecular formula C37H41N3O2 and a molecular weight of 559.75 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide
• PubChem CID: 44532842
• Molecular Formula: C37H41N3O2
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.32
• IUPAC Name: 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide
• SMILES: N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CC=C(c4ccc5c(c4OCC4CC4)CCCC5)CC3)cc2)cc1
• InChI: InChI=1S/C37H41N3O2/c38-25-27-9-11-29(12-10-27)30-13-15-33(16-14-30)37(41)39-21-3-4-22-40-23-19-32(20-24-40)35-18-17-31-5-1-2-6-34(31)36(35)42-26-28-7-8-28/h9-19,28H,1-8,20-24,26H2,(H,39,41)
• InChIKey: KJSNXDDQDXKVNB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide?

The IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide (CID 44532842) is 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide.

What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide?

The canonical SMILES for 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide is N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CC=C(c4ccc5c(c4OCC4CC4)CCCC5)CC3)cc2)cc1.

What is the InChIKey of 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide?

The InChIKey is KJSNXDDQDXKVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O2/c38-25-27-9-11-29(12-10-27)30-13-15-33(16-14-30)37(41)39-21-3-4-22-40-23-19-32(20-24-40)35-18-17-31-5-1-2-6-34(31)36(35)42-26-28-7-8-28/h9-19,28H,1-8,20-24,26H2,(H,39,41).

What are the key properties of 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide?

4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide has a molecular weight of 559.75 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).