12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde

C20H18N4O3 — CID 168957399

IUPAC12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde
SMILESCCN1C(=O)N(Cc2ccc(OC)cc2)c2cc(C=O)cc3cnnc1c23
InChIInChI=1S/C20H18N4O3/c1-3-23-19-18-15(10-21-22-19)8-14(12-25)9-17(18)24(20(23)26)11-13-4-6-16(27-2)7-5-13/h4-10,12H,3,11H2,1-2H3
InChIKeyMWPMVPRHYYOFMP-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.42
Rot. Bonds5

About 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde

12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde (PubChem CID 168957399) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde.

Molecular Properties

Compound Name12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde
PubChem CID168957399
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde
SMILESCCN1C(=O)N(Cc2ccc(OC)cc2)c2cc(C=O)cc3cnnc1c23
InChIInChI=1S/C20H18N4O3/c1-3-23-19-18-15(10-21-22-19)8-14(12-25)9-17(18)24(20(23)26)11-13-4-6-16(27-2)7-5-13/h4-10,12H,3,11H2,1-2H3
InChIKeyMWPMVPRHYYOFMP-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde with MolForge

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Related Compounds

11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
CID 168957475
11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
CID 168957149
2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
CID 101008201
(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 134974532
4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212
2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
CID 10330920
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
CID 136922670
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 163259541

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde?
The IUPAC name of 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde (CID 168957399) is 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde.
What is the SMILES notation for 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde?
The canonical SMILES for 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde is CCN1C(=O)N(Cc2ccc(OC)cc2)c2cc(C=O)cc3cnnc1c23.
What is the InChIKey of 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde?
The InChIKey is MWPMVPRHYYOFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-23-19-18-15(10-21-22-19)8-14(12-25)9-17(18)24(20(23)26)11-13-4-6-16(27-2)7-5-13/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde?
12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde has a molecular weight of 362.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde is sourced from PubChem (CID 168957399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).