3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid

C24H21NO4 — CID 139562427

IUPAC3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C24H21NO4/c26-22-17-8-4-10-25-9-3-7-16(21(17)25)13-20(22)23(27)18-11-14-5-1-2-6-15(14)12-19(18)24(28)29/h1-2,5-6,11-13,26H,3-4,7-10H2,(H,28,29)
InChIKeyOVUOEOOUVOVFCT-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.17
Rot. Bonds3

About 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid

3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid (PubChem CID 139562427) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid
PubChem CID139562427
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C24H21NO4/c26-22-17-8-4-10-25-9-3-7-16(21(17)25)13-20(22)23(27)18-11-14-5-1-2-6-15(14)12-19(18)24(28)29/h1-2,5-6,11-13,26H,3-4,7-10H2,(H,28,29)
InChIKeyOVUOEOOUVOVFCT-UHFFFAOYSA-N
XLogP4.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
CID 169026628
ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid
CID 166491618
2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
CID 136717930
3-pyrrolidin-1-ylnaphthalene-2-carboxylic acid
CID 79679992
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
CID 170872566
N-phenyl-4-phenylimino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254694
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 135766961
4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde
CID 21053811
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
CID 84792249

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid (CID 139562427) is 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1C(=O)c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid?
The InChIKey is OVUOEOOUVOVFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c26-22-17-8-4-10-25-9-3-7-16(21(17)25)13-20(22)23(27)18-11-14-5-1-2-6-15(14)12-19(18)24(28)29/h1-2,5-6,11-13,26H,3-4,7-10H2,(H,28,29).
What are the key properties of 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid?
3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 139562427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).