(6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid

C21H24BrNO3 — CID 139232049

IUPAC(6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid
SMILESCC12CCC(C3=C1N(O)C(c1ccc(Br)cc1)=C[C@]3(C)C(=O)O)C2(C)C
InChIInChI=1S/C21H24BrNO3/c1-19(2)14-9-10-21(19,4)17-16(14)20(3,18(24)25)11-15(23(17)26)12-5-7-13(22)8-6-12/h5-8,11,14,26H,9-10H2,1-4H3,(H,24,25)/t14?,20-,21?/m0/s1
InChIKeyLCHPDQPEHZXSMZ-NAXCRDPKSA-N
MW418.33 g/mol
LogP5.30
Rot. Bonds2

About (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid

(6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid (PubChem CID 139232049) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid
PubChem CID139232049
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name(6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid
SMILESCC12CCC(C3=C1N(O)C(c1ccc(Br)cc1)=C[C@]3(C)C(=O)O)C2(C)C
InChIInChI=1S/C21H24BrNO3/c1-19(2)14-9-10-21(19,4)17-16(14)20(3,18(24)25)11-15(23(17)26)12-5-7-13(22)8-6-12/h5-8,11,14,26H,9-10H2,1-4H3,(H,24,25)/t14?,20-,21?/m0/s1
InChIKeyLCHPDQPEHZXSMZ-NAXCRDPKSA-N
XLogP5.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid?
The IUPAC name of (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid (CID 139232049) is (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid.
What is the SMILES notation for (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid?
The canonical SMILES for (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid is CC12CCC(C3=C1N(O)C(c1ccc(Br)cc1)=C[C@]3(C)C(=O)O)C2(C)C.
What is the InChIKey of (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid?
The InChIKey is LCHPDQPEHZXSMZ-NAXCRDPKSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-19(2)14-9-10-21(19,4)17-16(14)20(3,18(24)25)11-15(23(17)26)12-5-7-13(22)8-6-12/h5-8,11,14,26H,9-10H2,1-4H3,(H,24,25)/t14?,20-,21?/m0/s1.
What are the key properties of (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid?
(6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid has a molecular weight of 418.33 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid is sourced from PubChem (CID 139232049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).