11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one

C23H27N5O2 — CID 50753834

IUPAC11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one
SMILESCc1ccc(-c2nc3n(CC(=O)N4CCC(C)CC4)c4c(c(=O)n3n2)CCC4)cc1
InChIInChI=1S/C23H27N5O2/c1-15-6-8-17(9-7-15)21-24-23-27(14-20(29)26-12-10-16(2)11-13-26)19-5-3-4-18(19)22(30)28(23)25-21/h6-9,16H,3-5,10-14H2,1-2H3
InChIKeyVCTGPNJQDJDOPN-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.61
Rot. Bonds3

About 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one

11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one (PubChem CID 50753834) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one.

Molecular Properties

Compound Name11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one
PubChem CID50753834
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one
SMILESCc1ccc(-c2nc3n(CC(=O)N4CCC(C)CC4)c4c(c(=O)n3n2)CCC4)cc1
InChIInChI=1S/C23H27N5O2/c1-15-6-8-17(9-7-15)21-24-23-27(14-20(29)26-12-10-16(2)11-13-26)19-5-3-4-18(19)22(30)28(23)25-21/h6-9,16H,3-5,10-14H2,1-2H3
InChIKeyVCTGPNJQDJDOPN-UHFFFAOYSA-N
XLogP2.61
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one?
The IUPAC name of 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one (CID 50753834) is 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one.
What is the SMILES notation for 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one?
The canonical SMILES for 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one is Cc1ccc(-c2nc3n(CC(=O)N4CCC(C)CC4)c4c(c(=O)n3n2)CCC4)cc1.
What is the InChIKey of 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one?
The InChIKey is VCTGPNJQDJDOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15-6-8-17(9-7-15)21-24-23-27(14-20(29)26-12-10-16(2)11-13-26)19-5-3-4-18(19)22(30)28(23)25-21/h6-9,16H,3-5,10-14H2,1-2H3.
What are the key properties of 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one?
11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one has a molecular weight of 405.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-one is sourced from PubChem (CID 50753834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).