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

C29H32N4O — CID 135211326

IUPAC8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1CN(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)C[C@@H](C)N1C1CCC1
InChIInChI=1S/C29H32N4O/c1-17-15-32(16-18(2)33(17)20-6-5-7-20)21-9-11-22-24(13-21)29(3,4)28-26(27(22)34)23-10-8-19(14-30)12-25(23)31-28/h8-13,17-18,20,31H,5-7,15-16H2,1-4H3/t17-,18?/m1/s1
InChIKeyHURQSJTYSXRDNJ-QNSVNVJESA-N
MW452.60 g/mol
LogP5.36
Rot. Bonds2

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

8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 135211326) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID135211326
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1CN(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)C[C@@H](C)N1C1CCC1
InChIInChI=1S/C29H32N4O/c1-17-15-32(16-18(2)33(17)20-6-5-7-20)21-9-11-22-24(13-21)29(3,4)28-26(27(22)34)23-10-8-19(14-30)12-25(23)31-28/h8-13,17-18,20,31H,5-7,15-16H2,1-4H3/t17-,18?/m1/s1
InChIKeyHURQSJTYSXRDNJ-QNSVNVJESA-N
XLogP5.36
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 135211326) is 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1CN(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)C[C@@H](C)N1C1CCC1.
What is the InChIKey of 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is HURQSJTYSXRDNJ-QNSVNVJESA-N. The full InChI is InChI=1S/C29H32N4O/c1-17-15-32(16-18(2)33(17)20-6-5-7-20)21-9-11-22-24(13-21)29(3,4)28-26(27(22)34)23-10-8-19(14-30)12-25(23)31-28/h8-13,17-18,20,31H,5-7,15-16H2,1-4H3/t17-,18?/m1/s1.
What are the key properties of 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 452.60 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 135211326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).