8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile

C30H28N4OS — CID 66834011

IUPAC8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4CC4)CC3)c(-c3cccs3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C30H28N4OS/c1-30(2)23-16-25(34-11-9-33(10-12-34)19-6-7-19)22(26-4-3-13-36-26)15-21(23)28(35)27-20-8-5-18(17-31)14-24(20)32-29(27)30/h3-5,8,13-16,19,32H,6-7,9-12H2,1-2H3
InChIKeyAKHUDNIYTKHWDT-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.92
Rot. Bonds3

About 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile

8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834011) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834011
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC Name8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4CC4)CC3)c(-c3cccs3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C30H28N4OS/c1-30(2)23-16-25(34-11-9-33(10-12-34)19-6-7-19)22(26-4-3-13-36-26)15-21(23)28(35)27-20-8-5-18(17-31)14-24(20)32-29(27)30/h3-5,8,13-16,19,32H,6-7,9-12H2,1-2H3
InChIKeyAKHUDNIYTKHWDT-UHFFFAOYSA-N
XLogP5.92
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile (CID 66834011) is 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(N3CCN(C4CC4)CC3)c(-c3cccs3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is AKHUDNIYTKHWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4OS/c1-30(2)23-16-25(34-11-9-33(10-12-34)19-6-7-19)22(26-4-3-13-36-26)15-21(23)28(35)27-20-8-5-18(17-31)14-24(20)32-29(27)30/h3-5,8,13-16,19,32H,6-7,9-12H2,1-2H3.
What are the key properties of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 492.65 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).