3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid

C15H16N4O2 — CID 155343572

IUPAC3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid
SMILESO=C(O)N1CCc2nn3c(c2C1)-c1ncccc1CCC3
InChIInChI=1S/C15H16N4O2/c20-15(21)18-8-5-12-11(9-18)14-13-10(3-1-6-16-13)4-2-7-19(14)17-12/h1,3,6H,2,4-5,7-9H2,(H,20,21)
InChIKeySWEQCCBTQOJSGU-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.93
Rot. Bonds

About 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid

3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid (PubChem CID 155343572) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid
PubChem CID155343572
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid
SMILESO=C(O)N1CCc2nn3c(c2C1)-c1ncccc1CCC3
InChIInChI=1S/C15H16N4O2/c20-15(21)18-8-5-12-11(9-18)14-13-10(3-1-6-16-13)4-2-7-19(14)17-12/h1,3,6H,2,4-5,7-9H2,(H,20,21)
InChIKeySWEQCCBTQOJSGU-UHFFFAOYSA-N
XLogP1.93
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
N-(3-cyano-4-fluorophenyl)-3,4,11,12,16-pentazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
CID 155343303
3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid
CID 155342833
13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 146625439
15-methyl-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene
CID 155350471
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 18536400
6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylic acid
CID 175715833
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methoxyethanone
CID 64592092
5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154512709
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 64591824
5,6-dihydroimidazo[1,5-h][1,7]naphthyridine-8-carboxylic acid
CID 96611717

Frequently Asked Questions

What is the IUPAC name of 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid?
The IUPAC name of 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid (CID 155343572) is 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid.
What is the SMILES notation for 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid?
The canonical SMILES for 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid is O=C(O)N1CCc2nn3c(c2C1)-c1ncccc1CCC3.
What is the InChIKey of 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid?
The InChIKey is SWEQCCBTQOJSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c20-15(21)18-8-5-12-11(9-18)14-13-10(3-1-6-16-13)4-2-7-19(14)17-12/h1,3,6H,2,4-5,7-9H2,(H,20,21).
What are the key properties of 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid?
3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid is sourced from PubChem (CID 155343572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).