9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile

C29H29N5O — CID 127037083

IUPAC9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C29H29N5O/c1-4-18-12-23-24(13-22(18)19-15-32-34(16-19)20-7-9-31-10-8-20)29(2,3)28-26(27(23)35)21-6-5-17(14-30)11-25(21)33-28/h5-6,11-13,15-16,20,31,33H,4,7-10H2,1-3H3
InChIKeyAGEWKUQZNAGGEC-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.26
Rot. Bonds3

About 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile

9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 127037083) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID127037083
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C29H29N5O/c1-4-18-12-23-24(13-22(18)19-15-32-34(16-19)20-7-9-31-10-8-20)29(2,3)28-26(27(23)35)21-6-5-17(14-30)11-25(21)33-28/h5-6,11-13,15-16,20,31,33H,4,7-10H2,1-3H3
InChIKeyAGEWKUQZNAGGEC-UHFFFAOYSA-N
XLogP5.26
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile (CID 127037083) is 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is AGEWKUQZNAGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-4-18-12-23-24(13-22(18)19-15-32-34(16-19)20-7-9-31-10-8-20)29(2,3)28-26(27(23)35)21-6-5-17(14-30)11-25(21)33-28/h5-6,11-13,15-16,20,31,33H,4,7-10H2,1-3H3.
What are the key properties of 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 463.59 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 127037083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).