1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H21N7O2 — CID 164694389

IUPAC1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(c3nnnn3-c3ccccc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C21H21N7O2/c29-18-21(27(20(30)22-18)15-16-7-3-1-4-8-16)11-13-26(14-12-21)19-23-24-25-28(19)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,22,29,30)
InChIKeyJFFQBJBBXFPWCL-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.75
Rot. Bonds4

About 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 164694389) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID164694389
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(c3nnnn3-c3ccccc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C21H21N7O2/c29-18-21(27(20(30)22-18)15-16-7-3-1-4-8-16)11-13-26(14-12-21)19-23-24-25-28(19)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,22,29,30)
InChIKeyJFFQBJBBXFPWCL-UHFFFAOYSA-N
XLogP1.75
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 164694389) is 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(c3nnnn3-c3ccccc3)CC2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JFFQBJBBXFPWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c29-18-21(27(20(30)22-18)15-16-7-3-1-4-8-16)11-13-26(14-12-21)19-23-24-25-28(19)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,22,29,30).
What are the key properties of 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 403.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(1-phenyltetrazol-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 164694389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).