1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C35H34N6O2 — CID 15951089

About 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 15951089) has the molecular formula C35H34N6O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 15951089
• Molecular Formula: C35H34N6O2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.27
• IUPAC Name: 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: Cn1nnc2cc(CN3C(=O)N(C/C=C/c4ccccc4)C(=O)C34CCN(Cc3cccc5ccccc35)CC4)ccc21
• InChI: InChI=1S/C35H34N6O2/c1-38-32-17-16-27(23-31(32)36-37-38)24-41-34(43)40(20-8-11-26-9-3-2-4-10-26)33(42)35(41)18-21-39(22-19-35)25-29-14-7-13-28-12-5-6-15-30(28)29/h2-17,23H,18-22,24-25H2,1H3/b11-8+
• InChIKey: HHPPCOBUAZFALS-DHZHZOJOSA-N
• XLogP: 5.63
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 15951089) is 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1nnc2cc(CN3C(=O)N(C/C=C/c4ccccc4)C(=O)C34CCN(Cc3cccc5ccccc35)CC4)ccc21.

What is the InChIKey of 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is HHPPCOBUAZFALS-DHZHZOJOSA-N. The full InChI is InChI=1S/C35H34N6O2/c1-38-32-17-16-27(23-31(32)36-37-38)24-41-34(43)40(20-8-11-26-9-3-2-4-10-26)33(42)35(41)18-21-39(22-19-35)25-29-14-7-13-28-12-5-6-15-30(28)29/h2-17,23H,18-22,24-25H2,1H3/b11-8+.

What are the key properties of 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 570.70 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-methylbenzotriazol-5-yl)methyl]-8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 15951089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).