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

C24H27N5O — CID 169060289

IUPAC11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(N)cc3)C2)N2CCN=C12
InChIInChI=1S/C24H27N5O/c1-17-4-2-3-5-19(17)15-29-23(30)21-16-27(14-18-6-8-20(25)9-7-18)12-10-22(21)28-13-11-26-24(28)29/h2-9H,10-16,25H2,1H3
InChIKeyUXLMRLWCYHFWOX-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.75
Rot. Bonds4

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

11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 169060289) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID169060289
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(N)cc3)C2)N2CCN=C12
InChIInChI=1S/C24H27N5O/c1-17-4-2-3-5-19(17)15-29-23(30)21-16-27(14-18-6-8-20(25)9-7-18)12-10-22(21)28-13-11-26-24(28)29/h2-9H,10-16,25H2,1H3
InChIKeyUXLMRLWCYHFWOX-UHFFFAOYSA-N
XLogP2.75
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Dordaviprone
CID 73777259
11-Benzyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161687
7-Benzyl-10-(2-methylbenzyl)-2,3,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(10H)-one
CID 336423
8-methyl-4-(4-methylphenyl)-2-[(4-methylphenyl)amino]-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 667372
2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 49813437
11-Benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one
CID 85090241
5-[(2-Methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 167213447
Dordaviprone Hydrochloride
CID 121596510
N-(2-Fluorophenyl)-2-[4-methyl-6-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-YL)-1,6-dihydropyrimidin-1-YL]acetamide
CID 49813434
2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(4-fluorophenyl)acetamide
CID 49813423
11-Benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrate;dihydrochloride
CID 168284158
2-[(2,3-dimethylphenyl)amino]-8-methyl-4-phenyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 4971622

Frequently Asked Questions

What is the IUPAC name of 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 169060289) is 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(N)cc3)C2)N2CCN=C12.
What is the InChIKey of 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is UXLMRLWCYHFWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-17-4-2-3-5-19(17)15-29-23(30)21-16-27(14-18-6-8-20(25)9-7-18)12-10-22(21)28-13-11-26-24(28)29/h2-9H,10-16,25H2,1H3.
What are the key properties of 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 401.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 169060289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).