(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one

C20H25N3O — CID 158513177

IUPAC(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one
SMILESCCCN1C(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)N=C1C
InChIInChI=1S/C20H25N3O/c1-3-8-23-14(2)21-18(20(23)24)13-15-11-16-6-4-9-22-10-5-7-17(12-15)19(16)22/h11-13H,3-10H2,1-2H3/b18-13-
InChIKeyHLHSKUIHSRENJS-AQTBWJFISA-N
MW323.44 g/mol
LogP3.40
Rot. Bonds3

About (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one

(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one (PubChem CID 158513177) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one
PubChem CID158513177
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one
SMILESCCCN1C(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)N=C1C
InChIInChI=1S/C20H25N3O/c1-3-8-23-14(2)21-18(20(23)24)13-15-11-16-6-4-9-22-10-5-7-17(12-15)19(16)22/h11-13H,3-10H2,1-2H3/b18-13-
InChIKeyHLHSKUIHSRENJS-AQTBWJFISA-N
XLogP3.40
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one with MolForge

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Related Compounds

(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
CID 139475690
(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one
CID 58621787
(3Z)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-ethylindol-2-one
CID 58795409
(2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one
CID 154554074
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 20627405
(5Z)-2-methyl-3-propyl-5-[[2-(trifluoromethyl)phenyl]methylidene]imidazol-4-one
CID 177449662
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione
CID 143714927
(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide
CID 71021173
(E)-1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]methanimine
CID 21029087

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one?
The IUPAC name of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one (CID 158513177) is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one.
What is the SMILES notation for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one?
The canonical SMILES for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one is CCCN1C(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)N=C1C.
What is the InChIKey of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one?
The InChIKey is HLHSKUIHSRENJS-AQTBWJFISA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-8-23-14(2)21-18(20(23)24)13-15-11-16-6-4-9-22-10-5-7-17(12-15)19(16)22/h11-13H,3-10H2,1-2H3/b18-13-.
What are the key properties of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one?
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one has a molecular weight of 323.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-methyl-3-propylimidazol-4-one is sourced from PubChem (CID 158513177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).