8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C29H33N5O2 — CID 66834587

IUPAC8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C(=O)CN(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C29H33N5O2/c1-6-19-14-21-22(15-24(19)33-9-11-34(12-10-33)25(35)17-32(4)5)29(2,3)28-26(27(21)36)20-8-7-18(16-30)13-23(20)31-28/h7-8,13-15,31H,6,9-12,17H2,1-5H3
InChIKeyPQQMCUPRWPYMNB-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.68
Rot. Bonds4

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

8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834587) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834587
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C(=O)CN(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C29H33N5O2/c1-6-19-14-21-22(15-24(19)33-9-11-34(12-10-33)25(35)17-32(4)5)29(2,3)28-26(27(21)36)20-8-7-18(16-30)13-23(20)31-28/h7-8,13-15,31H,6,9-12,17H2,1-5H3
InChIKeyPQQMCUPRWPYMNB-UHFFFAOYSA-N
XLogP3.68
TPSA83.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834587) is 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCN(C(=O)CN(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is PQQMCUPRWPYMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-6-19-14-21-22(15-24(19)33-9-11-34(12-10-33)25(35)17-32(4)5)29(2,3)28-26(27(21)36)20-8-7-18(16-30)13-23(20)31-28/h7-8,13-15,31H,6,9-12,17H2,1-5H3.
What are the key properties of 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 483.62 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).