4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide

C32H42N4O4 — CID 126663036

IUPAC4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(C(=O)CC(C)(C)C)CC3)C2=O)c1
InChIInChI=1S/C32H42N4O4/c1-31(2,3)21-29(39)34-18-16-32(17-19-34)30(40)35(23-36(32)26-12-7-6-8-13-26)22-24-10-9-11-25(20-24)27(37)14-15-28(38)33(4)5/h6-13,20H,14-19,21-23H2,1-5H3
InChIKeyPIKUAGVMILCPTE-UHFFFAOYSA-N
MW546.71 g/mol
LogP4.34
Rot. Bonds8

About 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide

4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 126663036) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
PubChem CID126663036
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(C(=O)CC(C)(C)C)CC3)C2=O)c1
InChIInChI=1S/C32H42N4O4/c1-31(2,3)21-29(39)34-18-16-32(17-19-34)30(40)35(23-36(32)26-12-7-6-8-13-26)22-24-10-9-11-25(20-24)27(37)14-15-28(38)33(4)5/h6-13,20H,14-19,21-23H2,1-5H3
InChIKeyPIKUAGVMILCPTE-UHFFFAOYSA-N
XLogP4.34
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide with MolForge

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Related Compounds

2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
CID 3537703
3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 18441745
8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4163445
N-butan-2-yl-2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3948472
3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 58046666
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3958901
3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
CID 66652156
tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
CID 58046715
N-benzyl-2-[8-(2-methoxyacetyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 42771956
3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-tert-butyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 24717134
8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 3431759

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide (CID 126663036) is 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)CCC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(C(=O)CC(C)(C)C)CC3)C2=O)c1.
What is the InChIKey of 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is PIKUAGVMILCPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-31(2,3)21-29(39)34-18-16-32(17-19-34)30(40)35(23-36(32)26-12-7-6-8-13-26)22-24-10-9-11-25(20-24)27(37)14-15-28(38)33(4)5/h6-13,20H,14-19,21-23H2,1-5H3.
What are the key properties of 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide?
4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 546.71 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 126663036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).