(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione

C22H29N3O3 — CID 126200774

IUPAC(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C22H29N3O3/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-19-20(26)23-22(28)25(21(19)27)18-10-6-7-11-18/h12-13,17-18H,3-11H2,1-2H3,(H,23,26,28)/b19-13-
InChIKeyMYIXBCHNSCGITO-UYRXBGFRSA-N
MW383.49 g/mol
LogP4.01
Rot. Bonds3

About (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione (PubChem CID 126200774) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
PubChem CID126200774
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C22H29N3O3/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-19-20(26)23-22(28)25(21(19)27)18-10-6-7-11-18/h12-13,17-18H,3-11H2,1-2H3,(H,23,26,28)/b19-13-
InChIKeyMYIXBCHNSCGITO-UYRXBGFRSA-N
XLogP4.01
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2263663
1-cyclohexyl-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4039952
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126212018
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3314336
(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1384184
1-cyclohexyl-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4202872
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894746
3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71901362
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063
2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 1419482
2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209634

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione (CID 126200774) is (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1C1CCCCC1.
What is the InChIKey of (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MYIXBCHNSCGITO-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-19-20(26)23-22(28)25(21(19)27)18-10-6-7-11-18/h12-13,17-18H,3-11H2,1-2H3,(H,23,26,28)/b19-13-.
What are the key properties of (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione has a molecular weight of 383.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126200774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).