2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid

C24H29NO4 — CID 155322123

IUPAC2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(C(O)c4ccccc4C(=O)O)cc1c32
InChIInChI=1S/C24H29NO4/c1-23(2)9-11-25-12-10-24(3,4)18-19(25)17(23)13-16(21(18)27)20(26)14-7-5-6-8-15(14)22(28)29/h5-8,13,20,26-27H,9-12H2,1-4H3,(H,28,29)
InChIKeyRDPZIGYVXQRAAH-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.34
Rot. Bonds3

About 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid

2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid (PubChem CID 155322123) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid
PubChem CID155322123
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(C(O)c4ccccc4C(=O)O)cc1c32
InChIInChI=1S/C24H29NO4/c1-23(2)9-11-25-12-10-24(3,4)18-19(25)17(23)13-16(21(18)27)20(26)14-7-5-6-8-15(14)22(28)29/h5-8,13,20,26-27H,9-12H2,1-4H3,(H,28,29)
InChIKeyRDPZIGYVXQRAAH-UHFFFAOYSA-N
XLogP4.34
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid?
The IUPAC name of 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid (CID 155322123) is 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid?
The canonical SMILES for 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid is CC1(C)CCN2CCC(C)(C)c3c(O)c(C(O)c4ccccc4C(=O)O)cc1c32.
What is the InChIKey of 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid?
The InChIKey is RDPZIGYVXQRAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-23(2)9-11-25-12-10-24(3,4)18-19(25)17(23)13-16(21(18)27)20(26)14-7-5-6-8-15(14)22(28)29/h5-8,13,20,26-27H,9-12H2,1-4H3,(H,28,29).
What are the key properties of 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid?
2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]benzoic acid is sourced from PubChem (CID 155322123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).