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

C25H24N4O4 — CID 66834432

IUPAC6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCN1CCC(Oc2cc3c(cc2[N+](=O)[O-])C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1
InChIInChI=1S/C25H24N4O4/c1-25(2)18-12-21(33-15-6-8-28(3)9-7-15)20(29(31)32)11-17(18)23(30)22-16-5-4-14(13-26)10-19(16)27-24(22)25/h4-5,10-12,15,27H,6-9H2,1-3H3
InChIKeySBNSKLDJZQYWLL-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.29
Rot. Bonds3

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

6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834432) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834432
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCN1CCC(Oc2cc3c(cc2[N+](=O)[O-])C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1
InChIInChI=1S/C25H24N4O4/c1-25(2)18-12-21(33-15-6-8-28(3)9-7-15)20(29(31)32)11-17(18)23(30)22-16-5-4-14(13-26)10-19(16)27-24(22)25/h4-5,10-12,15,27H,6-9H2,1-3H3
InChIKeySBNSKLDJZQYWLL-UHFFFAOYSA-N
XLogP4.29
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834432) is 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CN1CCC(Oc2cc3c(cc2[N+](=O)[O-])C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1.
What is the InChIKey of 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is SBNSKLDJZQYWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-25(2)18-12-21(33-15-6-8-28(3)9-7-15)20(29(31)32)11-17(18)23(30)22-16-5-4-14(13-26)10-19(16)27-24(22)25/h4-5,10-12,15,27H,6-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 444.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-9-nitro-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).