8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H22N4O5 — CID 110494068

IUPAC8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1c(C(=O)N2CCC3(CC2)NC(=O)N(C(C)C)C3=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c1-11(2)21-16(24)18(19-17(21)25)7-9-20(10-8-18)15(23)13-5-4-6-14(12(13)3)22(26)27/h4-6,11H,7-10H2,1-3H3,(H,19,25)
InChIKeyUFVWHCJNIIYGNQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.84
Rot. Bonds3

About 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494068) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494068
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1c(C(=O)N2CCC3(CC2)NC(=O)N(C(C)C)C3=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c1-11(2)21-16(24)18(19-17(21)25)7-9-20(10-8-18)15(23)13-5-4-6-14(12(13)3)22(26)27/h4-6,11H,7-10H2,1-3H3,(H,19,25)
InChIKeyUFVWHCJNIIYGNQ-UHFFFAOYSA-N
XLogP1.84
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione 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

3-propan-2-yl-8-[2-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494060
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 46579613
8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494063
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
8-(1H-indole-6-carbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494072
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 90506433
8-(3-methylbutanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493938
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089

Frequently Asked Questions

What is the IUPAC name of 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494068) is 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1c(C(=O)N2CCC3(CC2)NC(=O)N(C(C)C)C3=O)cccc1[N+](=O)[O-].
What is the InChIKey of 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is UFVWHCJNIIYGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11(2)21-16(24)18(19-17(21)25)7-9-20(10-8-18)15(23)13-5-4-6-14(12(13)3)22(26)27/h4-6,11H,7-10H2,1-3H3,(H,19,25).
What are the key properties of 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 374.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).