3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C20H22N6O2 — CID 67966104

IUPAC3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCc1cc(-n2c(=O)[nH]c3nnc4[nH]ccc4c32)ccc1OC1CCN(C)CC1
InChIInChI=1S/C20H22N6O2/c1-12-11-13(3-4-16(12)28-14-6-9-25(2)10-7-14)26-17-15-5-8-21-18(15)23-24-19(17)22-20(26)27/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,21,23)(H,22,24,27)
InChIKeyHHAZPIGWSOMWKE-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.37
Rot. Bonds3

About 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67966104) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67966104
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCc1cc(-n2c(=O)[nH]c3nnc4[nH]ccc4c32)ccc1OC1CCN(C)CC1
InChIInChI=1S/C20H22N6O2/c1-12-11-13(3-4-16(12)28-14-6-9-25(2)10-7-14)26-17-15-5-8-21-18(15)23-24-19(17)22-20(26)27/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,21,23)(H,22,24,27)
InChIKeyHHAZPIGWSOMWKE-UHFFFAOYSA-N
XLogP2.37
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67966104) is 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is Cc1cc(-n2c(=O)[nH]c3nnc4[nH]ccc4c32)ccc1OC1CCN(C)CC1.
What is the InChIKey of 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is HHAZPIGWSOMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12-11-13(3-4-16(12)28-14-6-9-25(2)10-7-14)26-17-15-5-8-21-18(15)23-24-19(17)22-20(26)27/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,21,23)(H,22,24,27).
What are the key properties of 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 378.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 67966104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).