8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H24N4O4 — CID 31838228

IUPAC8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cccc(-n2c(C)cc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2C)c1
InChIInChI=1S/C21H24N4O4/c1-13-11-17(14(2)25(13)15-5-4-6-16(12-15)29-3)18(26)24-9-7-21(8-10-24)19(27)22-20(28)23-21/h4-6,11-12H,7-10H2,1-3H3,(H2,22,23,27,28)
InChIKeyIPFAYNYUIWHXAP-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.92
Rot. Bonds3

About 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 31838228) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID31838228
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cccc(-n2c(C)cc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2C)c1
InChIInChI=1S/C21H24N4O4/c1-13-11-17(14(2)25(13)15-5-4-6-16(12-15)29-3)18(26)24-9-7-21(8-10-24)19(27)22-20(28)23-21/h4-6,11-12H,7-10H2,1-3H3,(H2,22,23,27,28)
InChIKeyIPFAYNYUIWHXAP-UHFFFAOYSA-N
XLogP1.92
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

8-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 21350625
(4-cyclopentylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 55911978
8-(2-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 47017588
1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
8-(4-methylthiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 79777233
8-(3-methoxybenzoyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27421170
1-(3-methoxyphenyl)-6-methyl-2-oxopyrimidine-5-carboxylic acid
CID 99987427
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119403147
7-(3-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996277
5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 24659198
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534552

Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 31838228) is 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cccc(-n2c(C)cc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2C)c1.
What is the InChIKey of 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is IPFAYNYUIWHXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13-11-17(14(2)25(13)15-5-4-6-16(12-15)29-3)18(26)24-9-7-21(8-10-24)19(27)22-20(28)23-21/h4-6,11-12H,7-10H2,1-3H3,(H2,22,23,27,28).
What are the key properties of 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 396.45 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 31838228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).