(1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C26H34N2O4 — CID 124823302

IUPAC(1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)(C)c1cc([C@@H]2N[C@H](C(=O)O)C[C@@H]3c4cc(O)ccc4N[C@H]32)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H34N2O4/c1-25(2,3)17-9-13(10-18(23(17)30)26(4,5)6)21-22-16(12-20(28-21)24(31)32)15-11-14(29)7-8-19(15)27-22/h7-11,16,20-22,27-30H,12H2,1-6H3,(H,31,32)/t16-,20+,21+,22-/m1/s1
InChIKeyRMBQXZLGTAJQLR-YPVJZLTNSA-N
MW438.57 g/mol
LogP4.76
Rot. Bonds2

About (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 124823302) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID124823302
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)(C)c1cc([C@@H]2N[C@H](C(=O)O)C[C@@H]3c4cc(O)ccc4N[C@H]32)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H34N2O4/c1-25(2,3)17-9-13(10-18(23(17)30)26(4,5)6)21-22-16(12-20(28-21)24(31)32)15-11-14(29)7-8-19(15)27-22/h7-11,16,20-22,27-30H,12H2,1-6H3,(H,31,32)/t16-,20+,21+,22-/m1/s1
InChIKeyRMBQXZLGTAJQLR-YPVJZLTNSA-N
XLogP4.76
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 124823302) is (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CC(C)(C)c1cc([C@@H]2N[C@H](C(=O)O)C[C@@H]3c4cc(O)ccc4N[C@H]32)cc(C(C)(C)C)c1O.
What is the InChIKey of (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is RMBQXZLGTAJQLR-YPVJZLTNSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-25(2,3)17-9-13(10-18(23(17)30)26(4,5)6)21-22-16(12-20(28-21)24(31)32)15-11-14(29)7-8-19(15)27-22/h7-11,16,20-22,27-30H,12H2,1-6H3,(H,31,32)/t16-,20+,21+,22-/m1/s1.
What are the key properties of (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 4.76, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aR,9aR)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-6-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 124823302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).