3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C32H32N4O3 — CID 15951231

About 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 15951231) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 15951231
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1cccc(CN2C(=O)N(Cc3ccncc3)C3(CCN(Cc4cccc5ccccc45)CC3)C2=O)c1
• InChI: InChI=1S/C32H32N4O3/c1-39-28-10-4-6-25(20-28)21-35-30(37)32(36(31(35)38)22-24-12-16-33-17-13-24)14-18-34(19-15-32)23-27-9-5-8-26-7-2-3-11-29(26)27/h2-13,16-17,20H,14-15,18-19,21-23H2,1H3
• InChIKey: VKAREFJUIWVVEC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 15951231) is 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cccc(CN2C(=O)N(Cc3ccncc3)C3(CCN(Cc4cccc5ccccc45)CC3)C2=O)c1.

What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is VKAREFJUIWVVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-39-28-10-4-6-25(20-28)21-35-30(37)32(36(31(35)38)22-24-12-16-33-17-13-24)14-18-34(19-15-32)23-27-9-5-8-26-7-2-3-11-29(26)27/h2-13,16-17,20H,14-15,18-19,21-23H2,1H3.

What are the key properties of 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 520.63 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 15951231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).