N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C32H39N5O2 — CID 142064016

About N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 142064016) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 142064016
• Molecular Formula: C32H39N5O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.31
• IUPAC Name: N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: N[C@H]1CCC[C@H](NC(=O)CN2CN(c3ccccc3)C3(CCN(Cc4cccc5ccccc45)CC3)C2=O)C1
• InChI: InChI=1S/C32H39N5O2/c33-26-11-7-12-27(20-26)34-30(38)22-36-23-37(28-13-2-1-3-14-28)32(31(36)39)16-18-35(19-17-32)21-25-10-6-9-24-8-4-5-15-29(24)25/h1-6,8-10,13-15,26-27H,7,11-12,16-23,33H2,(H,34,38)/t26-,27-/m0/s1
• InChIKey: UUZSXNUIUQANIV-SVBPBHIXSA-N
• XLogP: 3.87
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 142064016) is N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is N[C@H]1CCC[C@H](NC(=O)CN2CN(c3ccccc3)C3(CCN(Cc4cccc5ccccc45)CC3)C2=O)C1.

What is the InChIKey of N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is UUZSXNUIUQANIV-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H39N5O2/c33-26-11-7-12-27(20-26)34-30(38)22-36-23-37(28-13-2-1-3-14-28)32(31(36)39)16-18-35(19-17-32)21-25-10-6-9-24-8-4-5-15-29(24)25/h1-6,8-10,13-15,26-27H,7,11-12,16-23,33H2,(H,34,38)/t26-,27-/m0/s1.

What are the key properties of N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 142064016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).