6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile

C28H30N4O — CID 77194213

IUPAC6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2ccc(N3CCCC3CN3CCCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C28H30N4O/c1-28(2)23-10-8-19(32-13-5-6-20(32)17-31-11-3-4-12-31)15-22(23)26(33)25-21-9-7-18(16-29)14-24(21)30-27(25)28/h7-10,14-15,20,30H,3-6,11-13,17H2,1-2H3
InChIKeyXIKZHQMAXGUEHH-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.97
Rot. Bonds3

About 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile

6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 77194213) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID77194213
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2ccc(N3CCCC3CN3CCCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C28H30N4O/c1-28(2)23-10-8-19(32-13-5-6-20(32)17-31-11-3-4-12-31)15-22(23)26(33)25-21-9-7-18(16-29)14-24(21)30-27(25)28/h7-10,14-15,20,30H,3-6,11-13,17H2,1-2H3
InChIKeyXIKZHQMAXGUEHH-UHFFFAOYSA-N
XLogP4.97
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Related Compounds

9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
6,6-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834245
6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578542
9-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3,8-dicarbonitrile
CID 135211199
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952
8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127612
8-[2-amino-4-(cyclohexylmethyl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 175798713
6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
CID 66834393
8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 135211326
8-[4-(cyclopentanecarbonyl)piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127618
8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 135211180
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile (CID 77194213) is 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2ccc(N3CCCC3CN3CCCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is XIKZHQMAXGUEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-28(2)23-10-8-19(32-13-5-6-20(32)17-31-11-3-4-12-31)15-22(23)26(33)25-21-9-7-18(16-29)14-24(21)30-27(25)28/h7-10,14-15,20,30H,3-6,11-13,17H2,1-2H3.
What are the key properties of 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 438.58 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-11-oxo-9-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 77194213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).