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

C17H13N5O3 — CID 171726236

IUPAC8-(4-methoxyanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3c(C(=O)O)ncn3c3cnccc23)cc1
InChIInChI=1S/C17H13N5O3/c1-25-11-4-2-10(3-5-11)20-15-12-6-7-18-8-13(12)22-9-19-14(17(23)24)16(22)21-15/h2-9H,1H3,(H,20,21)(H,23,24)
InChIKeyBGAWPLXPVONTHA-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 171726236) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(4-methoxyanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
PubChem CID171726236
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name8-(4-methoxyanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3c(C(=O)O)ncn3c3cnccc23)cc1
InChIInChI=1S/C17H13N5O3/c1-25-11-4-2-10(3-5-11)20-15-12-6-7-18-8-13(12)22-9-19-14(17(23)24)16(22)21-15/h2-9H,1H3,(H,20,21)(H,23,24)
InChIKeyBGAWPLXPVONTHA-UHFFFAOYSA-N
XLogP2.73
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-chloro-N-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]quinazolin-5-amine
CID 8891560
2-(3-methoxyphenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylic acid
CID 131987653
3-[(4-methoxyphenyl)carbamoylamino]pyrazine-2-carboxylic acid
CID 63260045
5-(4-methoxyanilino)pyridine-3-carboxylic acid
CID 82535078
5-(3-methoxyanilino)-1H-pyrrolo[3,2-c][2,6]naphthyridine-2-carboxylic acid
CID 171406059
5-bromo-2-N-(4-imidazol-1-ylphenyl)-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 142898991
N-(4-methoxyphenyl)-3-phenylimidazo[1,2-a]pyrazin-8-amine
CID 11483908
5-methoxy-1-methylindazole-3-carboxylic acid
CID 45141403
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Nc2nc3c(C(=O)O)ncn3c3cnccc23)cc1.
What is the InChIKey of 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?
The InChIKey is BGAWPLXPVONTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-25-11-4-2-10(3-5-11)20-15-12-6-7-18-8-13(12)22-9-19-14(17(23)24)16(22)21-15/h2-9H,1H3,(H,20,21)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 335.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171726236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).