8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile

C31H34N4O3 — CID 66834637

IUPAC8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4CCC4)CC3)c(OC3CCOC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C31H34N4O3/c1-31(2)24-16-26(35-11-9-34(10-12-35)20-4-3-5-20)27(38-21-8-13-37-18-21)15-23(24)29(36)28-22-7-6-19(17-32)14-25(22)33-30(28)31/h6-7,14-16,20-21,33H,3-5,8-13,18H2,1-2H3
InChIKeyDQTRHTHMHUVIPI-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.75
Rot. Bonds4

About 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile

8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834637) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834637
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4CCC4)CC3)c(OC3CCOC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C31H34N4O3/c1-31(2)24-16-26(35-11-9-34(10-12-35)20-4-3-5-20)27(38-21-8-13-37-18-21)15-23(24)29(36)28-22-7-6-19(17-32)14-25(22)33-30(28)31/h6-7,14-16,20-21,33H,3-5,8-13,18H2,1-2H3
InChIKeyDQTRHTHMHUVIPI-UHFFFAOYSA-N
XLogP4.75
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile (CID 66834637) is 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(N3CCN(C4CCC4)CC3)c(OC3CCOC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is DQTRHTHMHUVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-31(2)24-16-26(35-11-9-34(10-12-35)20-4-3-5-20)27(38-21-8-13-37-18-21)15-23(24)29(36)28-22-7-6-19(17-32)14-25(22)33-30(28)31/h6-7,14-16,20-21,33H,3-5,8-13,18H2,1-2H3.
What are the key properties of 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile?
8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 510.64 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).