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

C17H13N5O2 — CID 171726252

IUPAC8-(3-methylanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
SMILESCc1cccc(Nc2nc3c(C(=O)O)ncn3c3cnccc23)c1
InChIInChI=1S/C17H13N5O2/c1-10-3-2-4-11(7-10)20-15-12-5-6-18-8-13(12)22-9-19-14(17(23)24)16(22)21-15/h2-9H,1H3,(H,20,21)(H,23,24)
InChIKeyCWDGDNKKFXJSQG-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.03
Rot. Bonds3

About 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

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 (PubChem CID 171726252) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(3-methylanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
PubChem CID171726252
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name8-(3-methylanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
SMILESCc1cccc(Nc2nc3c(C(=O)O)ncn3c3cnccc23)c1
InChIInChI=1S/C17H13N5O2/c1-10-3-2-4-11(7-10)20-15-12-5-6-18-8-13(12)22-9-19-14(17(23)24)16(22)21-15/h2-9H,1H3,(H,20,21)(H,23,24)
InChIKeyCWDGDNKKFXJSQG-UHFFFAOYSA-N
XLogP3.03
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
N-(3-methylphenyl)-4,9,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-amine
CID 171440220
4-(3-methylanilino)-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740069
6-(3-methylanilino)pyrazine-2-carboxylic acid
CID 66455982
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
5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
N,N-dimethyl-3-(5,9,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-8-ylamino)benzamide
CID 170687365
5-(3-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942443
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Nc2nc3c(C(=O)O)ncn3c3cnccc23)c1.
What is the InChIKey of 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?
The InChIKey is CWDGDNKKFXJSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-10-3-2-4-11(7-10)20-15-12-5-6-18-8-13(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-(3-methylanilino)-2,4,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid?
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 has a molecular weight of 319.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171726252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).