5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C26H33N5O2 — CID 92561935

IUPAC5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccccc1CC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)C)CC4)CC1
InChIInChI=1S/C26H33N5O2/c1-17(2)30-13-10-22-21(16-30)26(33)31-24(27-22)15-23(28-31)19-8-11-29(12-9-19)25(32)14-20-7-5-4-6-18(20)3/h4-7,15,17,19,28H,8-14,16H2,1-3H3
InChIKeyDTSNEHDOSUUWIR-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.05
Rot. Bonds4

About 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92561935) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92561935
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccccc1CC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)C)CC4)CC1
InChIInChI=1S/C26H33N5O2/c1-17(2)30-13-10-22-21(16-30)26(33)31-24(27-22)15-23(28-31)19-8-11-29(12-9-19)25(32)14-20-7-5-4-6-18(20)3/h4-7,15,17,19,28H,8-14,16H2,1-3H3
InChIKeyDTSNEHDOSUUWIR-UHFFFAOYSA-N
XLogP3.05
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-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 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92561935) is 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccccc1CC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)C)CC4)CC1.
What is the InChIKey of 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is DTSNEHDOSUUWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-17(2)30-13-10-22-21(16-30)26(33)31-24(27-22)15-23(28-31)19-8-11-29(12-9-19)25(32)14-20-7-5-4-6-18(20)3/h4-7,15,17,19,28H,8-14,16H2,1-3H3.
What are the key properties of 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 447.58 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92561935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).