8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H26N4OS — CID 135211180

IUPAC8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(CC3CCN(SN)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H26N4OS/c1-25(2)20-12-16(11-15-7-9-29(31-27)10-8-15)3-5-18(20)23(30)22-19-6-4-17(14-26)13-21(19)28-24(22)25/h3-6,12-13,15,28H,7-11,27H2,1-2H3
InChIKeyJIBRTYVIRIRHHT-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.69
Rot. Bonds3

About 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 135211180) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID135211180
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(CC3CCN(SN)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H26N4OS/c1-25(2)20-12-16(11-15-7-9-29(31-27)10-8-15)3-5-18(20)23(30)22-19-6-4-17(14-26)13-21(19)28-24(22)25/h3-6,12-13,15,28H,7-11,27H2,1-2H3
InChIKeyJIBRTYVIRIRHHT-UHFFFAOYSA-N
XLogP4.69
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578542
4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid
CID 142767152
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-8-[(2S)-2-methylpiperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834245
1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid
CID 142767150
9-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3,8-dicarbonitrile
CID 135211199
N-(2-aminoethyl)-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
CID 66834421
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 54584815
8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127612
9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578771
8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 135211326

Frequently Asked Questions

What is the IUPAC name of 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 135211180) is 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(CC3CCN(SN)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is JIBRTYVIRIRHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-25(2)20-12-16(11-15-7-9-29(31-27)10-8-15)3-5-18(20)23(30)22-19-6-4-17(14-26)13-21(19)28-24(22)25/h3-6,12-13,15,28H,7-11,27H2,1-2H3.
What are the key properties of 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 430.58 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 135211180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).