9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile

C25H26N4O2 — CID 67150118

IUPAC9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(=O)C1CC2=C(C=C1N1CCNCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C25H26N4O2/c1-14(30)17-11-18-19(12-21(17)29-8-6-27-7-9-29)25(2,3)24-22(23(18)31)16-5-4-15(13-26)10-20(16)28-24/h4-5,10,12,17,27-28H,6-9,11H2,1-3H3
InChIKeyPHNOJFLBOWBVQW-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.21
Rot. Bonds2

About 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile

9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 67150118) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID67150118
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(=O)C1CC2=C(C=C1N1CCNCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C25H26N4O2/c1-14(30)17-11-18-19(12-21(17)29-8-6-27-7-9-29)25(2,3)24-22(23(18)31)16-5-4-15(13-26)10-20(16)28-24/h4-5,10,12,17,27-28H,6-9,11H2,1-3H3
InChIKeyPHNOJFLBOWBVQW-UHFFFAOYSA-N
XLogP3.21
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile (CID 67150118) is 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile is CC(=O)C1CC2=C(C=C1N1CCNCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is PHNOJFLBOWBVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-14(30)17-11-18-19(12-21(17)29-8-6-27-7-9-29)25(2,3)24-22(23(18)31)16-5-4-15(13-26)10-20(16)28-24/h4-5,10,12,17,27-28H,6-9,11H2,1-3H3.
What are the key properties of 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 67150118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).