1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid

C17H14N2O4 — CID 11088185

IUPAC1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H14N2O4/c20-16(21)10-1-3-14-12(5-10)7-19-9-18(14)8-13-6-11(17(22)23)2-4-15(13)19/h1-6H,7-9H2,(H,20,21)(H,22,23)
InChIKeyASAGCGSWWUHSBU-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.38
Rot. Bonds2

About 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid

1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid (PubChem CID 11088185) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid.

Molecular Properties

Compound Name1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid
PubChem CID11088185
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H14N2O4/c20-16(21)10-1-3-14-12(5-10)7-19-9-18(14)8-13-6-11(17(22)23)2-4-15(13)19/h1-6H,7-9H2,(H,20,21)(H,22,23)
InChIKeyASAGCGSWWUHSBU-UHFFFAOYSA-N
XLogP2.38
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid with MolForge

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Related Compounds

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CID 86308105
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CID 62121474
bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)
CID 139199001
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
2-(3-methyl-4-pyridinyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363510
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 82800897
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081

Frequently Asked Questions

What is the IUPAC name of 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid?
The IUPAC name of 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid (CID 11088185) is 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid.
What is the SMILES notation for 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid?
The canonical SMILES for 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid is O=C(O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)O)ccc21.
What is the InChIKey of 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid?
The InChIKey is ASAGCGSWWUHSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-16(21)10-1-3-14-12(5-10)7-19-9-18(14)8-13-6-11(17(22)23)2-4-15(13)19/h1-6H,7-9H2,(H,20,21)(H,22,23).
What are the key properties of 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid?
1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid is sourced from PubChem (CID 11088185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).