4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

C27H34N4O4 — CID 67166436

IUPAC4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCc1cc(C)cc(CN2C(=O)C(CC(C)C)NC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)c1
InChIInChI=1S/C27H34N4O4/c1-18(2)13-24-26(33)30(17-21-15-19(3)14-20(4)16-21)27(28-24)9-11-29(12-10-27)25(32)22-5-7-23(8-6-22)31(34)35/h5-8,14-16,18,24,28H,9-13,17H2,1-4H3
InChIKeyKVVMSFMHWISNTE-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.19
Rot. Bonds6

About 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67166436) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67166436
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCc1cc(C)cc(CN2C(=O)C(CC(C)C)NC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)c1
InChIInChI=1S/C27H34N4O4/c1-18(2)13-24-26(33)30(17-21-15-19(3)14-20(4)16-21)27(28-24)9-11-29(12-10-27)25(32)22-5-7-23(8-6-22)31(34)35/h5-8,14-16,18,24,28H,9-13,17H2,1-4H3
InChIKeyKVVMSFMHWISNTE-UHFFFAOYSA-N
XLogP4.19
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070903
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
8-(1,3-benzodioxole-5-carbonyl)-4-cyclopropyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070904
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11583863
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146507
(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609
ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90787183

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 67166436) is 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is Cc1cc(C)cc(CN2C(=O)C(CC(C)C)NC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is KVVMSFMHWISNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18(2)13-24-26(33)30(17-21-15-19(3)14-20(4)16-21)27(28-24)9-11-29(12-10-27)25(32)22-5-7-23(8-6-22)31(34)35/h5-8,14-16,18,24,28H,9-13,17H2,1-4H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 478.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67166436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).