3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid

C24H23N3O5S — CID 142767153

IUPAC3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid
SMILESCC1(C)c2cc(OC3CCNCC3)c(S(=O)(=O)O)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H23N3O5S/c1-24(2)17-11-19(32-14-5-7-26-8-6-14)20(33(29,30)31)10-16(17)22(28)21-15-4-3-13(12-25)9-18(15)27-23(21)24/h3-4,9-11,14,26-27H,5-8H2,1-2H3,(H,29,30,31)
InChIKeyJQZUFVSQYCHRHD-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.29
Rot. Bonds3

About 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid

3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid (PubChem CID 142767153) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid.

Molecular Properties

Compound Name3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid
PubChem CID142767153
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid
SMILESCC1(C)c2cc(OC3CCNCC3)c(S(=O)(=O)O)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H23N3O5S/c1-24(2)17-11-19(32-14-5-7-26-8-6-14)20(33(29,30)31)10-16(17)22(28)21-15-4-3-13(12-25)9-18(15)27-23(21)24/h3-4,9-11,14,26-27H,5-8H2,1-2H3,(H,29,30,31)
InChIKeyJQZUFVSQYCHRHD-UHFFFAOYSA-N
XLogP3.29
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid?
The IUPAC name of 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid (CID 142767153) is 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid.
What is the SMILES notation for 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid?
The canonical SMILES for 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid is CC1(C)c2cc(OC3CCNCC3)c(S(=O)(=O)O)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid?
The InChIKey is JQZUFVSQYCHRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-24(2)17-11-19(32-14-5-7-26-8-6-14)20(33(29,30)31)10-16(17)22(28)21-15-4-3-13(12-25)9-18(15)27-23(21)24/h3-4,9-11,14,26-27H,5-8H2,1-2H3,(H,29,30,31).
What are the key properties of 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid?
3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid has a molecular weight of 465.53 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid is sourced from PubChem (CID 142767153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).