11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H17N5O3 — CID 16765802

IUPAC11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(CCn2ccc3c(cnc4ncnn43)c2=O)cc1OC
InChIInChI=1S/C18H17N5O3/c1-25-15-4-3-12(9-16(15)26-2)5-7-22-8-6-14-13(17(22)24)10-19-18-20-11-21-23(14)18/h3-4,6,8-11H,5,7H2,1-2H3
InChIKeyDSFBCQAUWZZEGY-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.70
Rot. Bonds5

About 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16765802) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16765802
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(CCn2ccc3c(cnc4ncnn43)c2=O)cc1OC
InChIInChI=1S/C18H17N5O3/c1-25-15-4-3-12(9-16(15)26-2)5-7-22-8-6-14-13(17(22)24)10-19-18-20-11-21-23(14)18/h3-4,6,8-11H,5,7H2,1-2H3
InChIKeyDSFBCQAUWZZEGY-UHFFFAOYSA-N
XLogP1.70
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508694
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508600
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
11-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864401
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
8-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865091
1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
CID 167905632
11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864578
methyl 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-3-pyridinyl]acetate
CID 54707837
4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653560
N-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-4-oxoquinazolin-7-yl]acetamide
CID 53339983
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-(1-methylimidazol-2-yl)-2-oxopyridine-3-carboxamide
CID 172656387

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16765802) is 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccc(CCn2ccc3c(cnc4ncnn43)c2=O)cc1OC.
What is the InChIKey of 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is DSFBCQAUWZZEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-15-4-3-12(9-16(15)26-2)5-7-22-8-6-14-13(17(22)24)10-19-18-20-11-21-23(14)18/h3-4,6,8-11H,5,7H2,1-2H3.
What are the key properties of 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 351.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16765802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).