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

C30H35N5O — CID 138751715

IUPAC9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCNCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H35N5O/c1-4-20-16-23-24(17-26(20)35-11-7-21(8-12-35)34-13-9-32-10-14-34)30(2,3)29-27(28(23)36)22-6-5-19(18-31)15-25(22)33-29/h5-6,15-17,21,32-33H,4,7-14H2,1-3H3
InChIKeyWOFQSGYTSSUYDZ-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.35
Rot. Bonds3

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

9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 138751715) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID138751715
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCNCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H35N5O/c1-4-20-16-23-24(17-26(20)35-11-7-21(8-12-35)34-13-9-32-10-14-34)30(2,3)29-27(28(23)36)22-6-5-19(18-31)15-25(22)33-29/h5-6,15-17,21,32-33H,4,7-14H2,1-3H3
InChIKeyWOFQSGYTSSUYDZ-UHFFFAOYSA-N
XLogP4.35
TPSA75.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (CID 138751715) is 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCNCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is WOFQSGYTSSUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-4-20-16-23-24(17-26(20)35-11-7-21(8-12-35)34-13-9-32-10-14-34)30(2,3)29-27(28(23)36)22-6-5-19(18-31)15-25(22)33-29/h5-6,15-17,21,32-33H,4,7-14H2,1-3H3.
What are the key properties of 9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-11-oxo-8-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 481.64 g/mol, XLogP of 4.35, 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-(4-piperazin-1-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 138751715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).