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

C19H19N5O2 — CID 16653855

IUPAC11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCCCn1ccc2c(cnc3nc(-c4ccc(OC)cc4)nn32)c1=O
InChIInChI=1S/C19H19N5O2/c1-3-4-10-23-11-9-16-15(18(23)25)12-20-19-21-17(22-24(16)19)13-5-7-14(26-2)8-6-13/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyULYSADPBJIIAEE-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.91
Rot. Bonds5

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

11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653855) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 11-butyl-4-(4-methoxyphenyl)-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-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653855
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCCCn1ccc2c(cnc3nc(-c4ccc(OC)cc4)nn32)c1=O
InChIInChI=1S/C19H19N5O2/c1-3-4-10-23-11-9-16-15(18(23)25)12-20-19-21-17(22-24(16)19)13-5-7-14(26-2)8-6-13/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyULYSADPBJIIAEE-UHFFFAOYSA-N
XLogP2.91
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11595759
CID 11595759
CID 25101223
CID 25101223
CID 137348687
CID 137348687
CID 71625545
CID 71625545
CID 4773323
CID 4773323
CID 975142
CID 975142
CID 1259788
CID 1259788
CID 4197086
CID 4197086
CID 44579762
CID 44579762
CID 46237929
CID 46237929
CID 754768
CID 754768
CID 1481686
CID 1481686

Frequently Asked Questions

What is the IUPAC name of 11-butyl-4-(4-methoxyphenyl)-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-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653855) is 11-butyl-4-(4-methoxyphenyl)-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-butyl-4-(4-methoxyphenyl)-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-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCCCn1ccc2c(cnc3nc(-c4ccc(OC)cc4)nn32)c1=O.
What is the InChIKey of 11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is ULYSADPBJIIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-3-4-10-23-11-9-16-15(18(23)25)12-20-19-21-17(22-24(16)19)13-5-7-14(26-2)8-6-13/h5-9,11-12H,3-4,10H2,1-2H3.
What are the key properties of 11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-butyl-4-(4-methoxyphenyl)-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 349.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-4-(4-methoxyphenyl)-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 16653855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).