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

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).