3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole

C25H26N4O4S — CID 118670072

IUPAC3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole
SMILESCN1CCC(Oc2cc3c(cc2NS(=O)O)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1
InChIInChI=1S/C25H26N4O4S/c1-25(2)18-12-21(33-15-6-8-29(3)9-7-15)20(28-34(31)32)11-17(18)23(30)22-16-5-4-14(13-26)10-19(16)27-24(22)25/h4-5,10-12,15,27-28H,6-9H2,1-3H3,(H,31,32)
InChIKeyYOBWGSZMAIHFQB-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.93
Rot. Bonds4

About 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole

3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole (PubChem CID 118670072) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole.

Molecular Properties

Compound Name3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole
PubChem CID118670072
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole
SMILESCN1CCC(Oc2cc3c(cc2NS(=O)O)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1
InChIInChI=1S/C25H26N4O4S/c1-25(2)18-12-21(33-15-6-8-29(3)9-7-15)20(28-34(31)32)11-17(18)23(30)22-16-5-4-14(13-26)10-19(16)27-24(22)25/h4-5,10-12,15,27-28H,6-9H2,1-3H3,(H,31,32)
InChIKeyYOBWGSZMAIHFQB-UHFFFAOYSA-N
XLogP3.93
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole?
The IUPAC name of 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole (CID 118670072) is 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole.
What is the SMILES notation for 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole?
The canonical SMILES for 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole is CN1CCC(Oc2cc3c(cc2NS(=O)O)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1.
What is the InChIKey of 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole?
The InChIKey is YOBWGSZMAIHFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(2)18-12-21(33-15-6-8-29(3)9-7-15)20(28-34(31)32)11-17(18)23(30)22-16-5-4-14(13-26)10-19(16)27-24(22)25/h4-5,10-12,15,27-28H,6-9H2,1-3H3,(H,31,32).
What are the key properties of 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole?
3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole has a molecular weight of 478.57 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole is sourced from PubChem (CID 118670072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).