9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione

C29H35N3O4 — CID 127049851

IUPAC9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione
SMILESCOc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C29H35N3O4/c1-36-25-14-12-23(13-15-25)27(34)31-21-26(33)32(24-10-6-3-7-11-24)28(35)29(31)16-18-30(19-17-29)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-21H2,1H3
InChIKeyDSMDWLOPPRGRFN-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.87
Rot. Bonds5

About 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione

9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione (PubChem CID 127049851) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione
PubChem CID127049851
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione
SMILESCOc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C29H35N3O4/c1-36-25-14-12-23(13-15-25)27(34)31-21-26(33)32(24-10-6-3-7-11-24)28(35)29(31)16-18-30(19-17-29)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-21H2,1H3
InChIKeyDSMDWLOPPRGRFN-UHFFFAOYSA-N
XLogP3.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione?
The IUPAC name of 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione (CID 127049851) is 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione is COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione?
The InChIKey is DSMDWLOPPRGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-36-25-14-12-23(13-15-25)27(34)31-21-26(33)32(24-10-6-3-7-11-24)28(35)29(31)16-18-30(19-17-29)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-21H2,1H3.
What are the key properties of 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione?
9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione has a molecular weight of 489.62 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 127049851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).