11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C22H18N6O2 — CID 90451265

IUPAC11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(C)c4)c3n2)cc1
InChIInChI=1S/C22H18N6O2/c1-13-4-3-5-15(10-13)28-20-17(19-18(21(28)29)12-24-27-19)11-23-22(26-20)25-14-6-8-16(30-2)9-7-14/h3-12H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyBJRSCNYINSDKSF-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.72
Rot. Bonds4

About 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90451265) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90451265
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(C)c4)c3n2)cc1
InChIInChI=1S/C22H18N6O2/c1-13-4-3-5-15(10-13)28-20-17(19-18(21(28)29)12-24-27-19)11-23-22(26-20)25-14-6-8-16(30-2)9-7-14/h3-12H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyBJRSCNYINSDKSF-UHFFFAOYSA-N
XLogP3.72
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407899
8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407844
11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407596
11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407901
8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408891
11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408378
11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407802
11-[2-(3,4-dimethoxyphenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408256
11-[(3-chlorophenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407772
8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408101
2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 159980239

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90451265) is 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is COc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(C)c4)c3n2)cc1.
What is the InChIKey of 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is BJRSCNYINSDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-13-4-3-5-15(10-13)28-20-17(19-18(21(28)29)12-24-27-19)11-23-22(26-20)25-14-6-8-16(30-2)9-7-14/h3-12H,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 398.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90451265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).