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

C31H34BrN5O — CID 166070456

IUPAC3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
SMILESCC1(C)c2cc(N3CCC(N4CCN(C5CC5)CC4)CC3)c(C#N)cc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C31H34BrN5O/c1-31(2)25-17-27(37-9-7-22(8-10-37)36-13-11-35(12-14-36)21-4-5-21)19(18-33)15-24(25)29(38)28-23-6-3-20(32)16-26(23)34-30(28)31/h3,6,15-17,21-22,34H,4-5,7-14H2,1-2H3
InChIKeyUQGLPQCRNMEHOP-UHFFFAOYSA-N
MW572.55 g/mol
LogP5.42
Rot. Bonds3

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

3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile (PubChem CID 166070456) has the molecular formula C31H34BrN5O and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile.

Molecular Properties

Compound Name3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
PubChem CID166070456
Molecular FormulaC31H34BrN5O
Molecular Weight572.55 g/mol
Exact Mass571.19
IUPAC Name3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
SMILESCC1(C)c2cc(N3CCC(N4CCN(C5CC5)CC4)CC3)c(C#N)cc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C31H34BrN5O/c1-31(2)25-17-27(37-9-7-22(8-10-37)36-13-11-35(12-14-36)21-4-5-21)19(18-33)15-24(25)29(38)28-23-6-3-20(32)16-26(23)34-30(28)31/h3,6,15-17,21-22,34H,4-5,7-14H2,1-2H3
InChIKeyUQGLPQCRNMEHOP-UHFFFAOYSA-N
XLogP5.42
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070439
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890
3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one
CID 171474706
9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one
CID 167699885
9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one
CID 166070450
9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578771
tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate
CID 175807741
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
The IUPAC name of 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile (CID 166070456) is 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile.
What is the SMILES notation for 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
The canonical SMILES for 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile is CC1(C)c2cc(N3CCC(N4CCN(C5CC5)CC4)CC3)c(C#N)cc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
The InChIKey is UQGLPQCRNMEHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN5O/c1-31(2)25-17-27(37-9-7-22(8-10-37)36-13-11-35(12-14-36)21-4-5-21)19(18-33)15-24(25)29(38)28-23-6-3-20(32)16-26(23)34-30(28)31/h3,6,15-17,21-22,34H,4-5,7-14H2,1-2H3.
What are the key properties of 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile has a molecular weight of 572.55 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile is sourced from PubChem (CID 166070456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).