3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C30H32N6O5 — CID 42771117

IUPAC3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1C
InChIInChI=1S/C30H32N6O5/c1-21-8-9-24(18-22(21)2)31-27(37)19-34-20-35(25-6-4-3-5-7-25)30(28(34)38)14-16-33(17-15-30)29(39)32-23-10-12-26(13-11-23)36(40)41/h3-13,18H,14-17,19-20H2,1-2H3,(H,31,37)(H,32,39)
InChIKeyMXNZGGXNEUBQEY-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.52
Rot. Bonds6

About 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 42771117) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID42771117
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1C
InChIInChI=1S/C30H32N6O5/c1-21-8-9-24(18-22(21)2)31-27(37)19-34-20-35(25-6-4-3-5-7-25)30(28(34)38)14-16-33(17-15-30)29(39)32-23-10-12-26(13-11-23)36(40)41/h3-13,18H,14-17,19-20H2,1-2H3,(H,31,37)(H,32,39)
InChIKeyMXNZGGXNEUBQEY-UHFFFAOYSA-N
XLogP4.52
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[8-(cyclopropanecarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4132802
N-(3,4-dimethylphenyl)-2-[8-(naphthalene-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3364866
N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 3536256
2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 4186547
2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4133972
3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 4296396
2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4054601
3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3619703
3-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxo-N,1-diphenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771014
N-tert-butyl-3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3408881
N-butyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3290735
3-[2-(cyclopropylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-(4-propan-2-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3276961

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 42771117) is 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is MXNZGGXNEUBQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-21-8-9-24(18-22(21)2)31-27(37)19-34-20-35(25-6-4-3-5-7-25)30(28(34)38)14-16-33(17-15-30)29(39)32-23-10-12-26(13-11-23)36(40)41/h3-13,18H,14-17,19-20H2,1-2H3,(H,31,37)(H,32,39).
What are the key properties of 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42771117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).