N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

C37H44N4O3 — CID 10008616

About N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (PubChem CID 10008616) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
• PubChem CID: 10008616
• Molecular Formula: C37H44N4O3
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.34
• IUPAC Name: N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
• SMILES: CC(C)(Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O
• InChI: InChI=1S/C37H44N4O3/c1-37(2,36(39)43)44-34-32-8-4-3-7-29(32)17-18-33(34)30-19-23-41(24-20-30)22-6-5-21-40-35(42)31-15-13-28(14-16-31)27-11-9-26(25-38)10-12-27/h9-18,30H,3-8,19-24H2,1-2H3,(H2,39,43)(H,40,42)
• InChIKey: XFQHAWDQZOLFMP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 108.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

The IUPAC name of N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (CID 10008616) is N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

What is the SMILES notation for N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

The canonical SMILES for N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is CC(C)(Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O.

What is the InChIKey of N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

The InChIKey is XFQHAWDQZOLFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-37(2,36(39)43)44-34-32-8-4-3-7-29(32)17-18-33(34)30-19-23-41(24-20-30)22-6-5-21-40-35(42)31-15-13-28(14-16-31)27-11-9-26(25-38)10-12-27/h9-18,30H,3-8,19-24H2,1-2H3,(H2,39,43)(H,40,42).

What are the key properties of N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 592.78 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 10008616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).