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

C31H37N5O — CID 66834333

IUPAC9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCN(C)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C31H37N5O/c1-5-21-17-24-25(18-27(21)36-10-8-22(9-11-36)35-14-12-34(4)13-15-35)31(2,3)30-28(29(24)37)23-7-6-20(19-32)16-26(23)33-30/h6-7,16-18,22,33H,5,8-15H2,1-4H3
InChIKeyXRFTUXVJAWPBNU-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.69
Rot. Bonds3

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

9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834333) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834333
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCN(C)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C31H37N5O/c1-5-21-17-24-25(18-27(21)36-10-8-22(9-11-36)35-14-12-34(4)13-15-35)31(2,3)30-28(29(24)37)23-7-6-20(19-32)16-26(23)33-30/h6-7,16-18,22,33H,5,8-15H2,1-4H3
InChIKeyXRFTUXVJAWPBNU-UHFFFAOYSA-N
XLogP4.69
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834333) is 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCN(C)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is XRFTUXVJAWPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-5-21-17-24-25(18-27(21)36-10-8-22(9-11-36)35-14-12-34(4)13-15-35)31(2,3)30-28(29(24)37)23-7-6-20(19-32)16-26(23)33-30/h6-7,16-18,22,33H,5,8-15H2,1-4H3.
What are the key properties of 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 495.67 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).