N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C31H35N5O4 — CID 5032595

About N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 5032595) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 5032595
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3cccc4ccccc34)CC2)C1=O)NCC1CCCO1
• InChI: InChI=1S/C31H35N5O4/c37-28(32-20-25-12-7-19-40-25)21-35-22-36(24-10-2-1-3-11-24)31(29(35)38)15-17-34(18-16-31)30(39)33-27-14-6-9-23-8-4-5-13-26(23)27/h1-6,8-11,13-14,25H,7,12,15-22H2,(H,32,37)(H,33,39)
• InChIKey: VOBKPOYVVAWKEM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 5032595) is N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3cccc4ccccc34)CC2)C1=O)NCC1CCCO1.

What is the InChIKey of N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is VOBKPOYVVAWKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c37-28(32-20-25-12-7-19-40-25)21-35-22-36(24-10-2-1-3-11-24)31(29(35)38)15-17-34(18-16-31)30(39)33-27-14-6-9-23-8-4-5-13-26(23)27/h1-6,8-11,13-14,25H,7,12,15-22H2,(H,32,37)(H,33,39).

What are the key properties of N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 5032595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).