8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid

C18H16N6O2 — CID 171736732

IUPAC8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
SMILESCC(C)c1cccc(Nc2nc3c(C(=O)O)nnn3c3cnccc23)c1
InChIInChI=1S/C18H16N6O2/c1-10(2)11-4-3-5-12(8-11)20-16-13-6-7-19-9-14(13)24-17(21-16)15(18(25)26)22-23-24/h3-10H,1-2H3,(H,20,21)(H,25,26)
InChIKeyILXLAKBIFZTNAL-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.24
Rot. Bonds4

About 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid

8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid (PubChem CID 171736732) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
PubChem CID171736732
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
SMILESCC(C)c1cccc(Nc2nc3c(C(=O)O)nnn3c3cnccc23)c1
InChIInChI=1S/C18H16N6O2/c1-10(2)11-4-3-5-12(8-11)20-16-13-6-7-19-9-14(13)24-17(21-16)15(18(25)26)22-23-24/h3-10H,1-2H3,(H,20,21)(H,25,26)
InChIKeyILXLAKBIFZTNAL-UHFFFAOYSA-N
XLogP3.24
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid 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

5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c][2,7]naphthyridine-2-carboxylic acid
CID 170683343
8-(3-methylanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
CID 171726252
6-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-c][1,6]naphthyridine-8-carboxylic acid
CID 170687498
4-benzyl-2-(3-propan-2-ylanilino)pyrido[3,4-b]pyrazin-3-one
CID 87054692
8-(4-methoxyanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
CID 171726236
8-(3-methoxyanilino)-1,4,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12(17),13,15-octaene-14-carboxylic acid
CID 170651512
N-(3-propan-2-ylphenyl)-6,9,14,16,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,6,8,10,12,14-octaen-2-amine
CID 176723132
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148
1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid
CID 171418299
5-(3-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942443
4-N-(3-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103323343
3-hydrazinyl-N-(3-propan-2-ylphenyl)pyridine-4-carboxamide
CID 105071923

Frequently Asked Questions

What is the IUPAC name of 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid?
The IUPAC name of 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid (CID 171736732) is 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid.
What is the SMILES notation for 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid?
The canonical SMILES for 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid is CC(C)c1cccc(Nc2nc3c(C(=O)O)nnn3c3cnccc23)c1.
What is the InChIKey of 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid?
The InChIKey is ILXLAKBIFZTNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-10(2)11-4-3-5-12(8-11)20-16-13-6-7-19-9-14(13)24-17(21-16)15(18(25)26)22-23-24/h3-10H,1-2H3,(H,20,21)(H,25,26).
What are the key properties of 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid?
8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid is sourced from PubChem (CID 171736732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).