7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C25H26N4O2 — CID 166473101

IUPAC7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2c(=O)c3c(n4ccnc24)CCN(Cc2cccc(C)c2)C3)cc1
InChIInChI=1S/C25H26N4O2/c1-18-4-3-5-20(14-18)15-27-12-10-23-22(17-27)24(30)29(25-26-11-13-28(23)25)16-19-6-8-21(31-2)9-7-19/h3-9,11,13-14H,10,12,15-17H2,1-2H3
InChIKeyLPHWKOISSZTJPZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.42
Rot. Bonds5

About 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 166473101) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID166473101
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2c(=O)c3c(n4ccnc24)CCN(Cc2cccc(C)c2)C3)cc1
InChIInChI=1S/C25H26N4O2/c1-18-4-3-5-20(14-18)15-27-12-10-23-22(17-27)24(30)29(25-26-11-13-28(23)25)16-19-6-8-21(31-2)9-7-19/h3-9,11,13-14H,10,12,15-17H2,1-2H3
InChIKeyLPHWKOISSZTJPZ-UHFFFAOYSA-N
XLogP3.42
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-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

Related Compounds

11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473103
7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473129
5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal
CID 175402740
3-[(4-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569435
2-benzyl-5-[(4-methoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357548
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-[(3-methoxyphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53358504
N-(4-methoxyphenyl)-6-[(3-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960365
N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26138879
(5R)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97373838
2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357675
2-[(3-methoxyphenyl)methyl]-8-methyl-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one
CID 46385152

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 166473101) is 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(Cn2c(=O)c3c(n4ccnc24)CCN(Cc2cccc(C)c2)C3)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is LPHWKOISSZTJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-4-3-5-20(14-18)15-27-12-10-23-22(17-27)24(30)29(25-26-11-13-28(23)25)16-19-6-8-21(31-2)9-7-19/h3-9,11,13-14H,10,12,15-17H2,1-2H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 414.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 166473101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).