7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C25H29N3O3 — CID 87053911

IUPAC7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-17-5-7-18(8-6-17)15-28-22(30)25(26-23(28)31)13-14-27(16-25)21(29)19-9-11-20(12-10-19)24(2,3)4/h5-12H,13-16H2,1-4H3,(H,26,31)
InChIKeyYKGRUIHSTGXIOZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.63
Rot. Bonds3

About 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 87053911) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID87053911
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-17-5-7-18(8-6-17)15-28-22(30)25(26-23(28)31)13-14-27(16-25)21(29)19-9-11-20(12-10-19)24(2,3)4/h5-12H,13-16H2,1-4H3,(H,26,31)
InChIKeyYKGRUIHSTGXIOZ-UHFFFAOYSA-N
XLogP3.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 87053911) is 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)C2=O)cc1.
What is the InChIKey of 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YKGRUIHSTGXIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-5-7-18(8-6-17)15-28-22(30)25(26-23(28)31)13-14-27(16-25)21(29)19-9-11-20(12-10-19)24(2,3)4/h5-12H,13-16H2,1-4H3,(H,26,31).
What are the key properties of 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 419.53 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 87053911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).