6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile

C26H29N3O2 — CID 134375405

IUPAC6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCCC(C)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H29N3O2/c1-5-6-16(2)28-11-12-31-18-8-10-19-21(14-18)26(3,4)25-23(24(19)30)20-9-7-17(15-27)13-22(20)29-25/h7-10,13-14,16,28-29H,5-6,11-12H2,1-4H3
InChIKeyZPBMWRVSHDGSLY-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.07
Rot. Bonds7

About 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile

6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 134375405) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID134375405
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCCC(C)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H29N3O2/c1-5-6-16(2)28-11-12-31-18-8-10-19-21(14-18)26(3,4)25-23(24(19)30)20-9-7-17(15-27)13-22(20)29-25/h7-10,13-14,16,28-29H,5-6,11-12H2,1-4H3
InChIKeyZPBMWRVSHDGSLY-UHFFFAOYSA-N
XLogP5.07
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile (CID 134375405) is 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile is CCCC(C)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is ZPBMWRVSHDGSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-5-6-16(2)28-11-12-31-18-8-10-19-21(14-18)26(3,4)25-23(24(19)30)20-9-7-17(15-27)13-22(20)29-25/h7-10,13-14,16,28-29H,5-6,11-12H2,1-4H3.
What are the key properties of 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 415.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 134375405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).