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

C29H28N4O — CID 66833952

IUPAC8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC#Cc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C29H28N4O/c1-4-5-19-15-22-23(16-25(19)33-12-10-32(11-13-33)20-7-8-20)29(2,3)28-26(27(22)34)21-9-6-18(17-30)14-24(21)31-28/h6,9,14-16,20,31H,7-8,10-13H2,1-3H3
InChIKeyWLUXQJWHVMSNIJ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.57
Rot. Bonds2

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

8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66833952) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66833952
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC#Cc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C29H28N4O/c1-4-5-19-15-22-23(16-25(19)33-12-10-32(11-13-33)20-7-8-20)29(2,3)28-26(27(22)34)21-9-6-18(17-30)14-24(21)31-28/h6,9,14-16,20,31H,7-8,10-13H2,1-3H3
InChIKeyWLUXQJWHVMSNIJ-UHFFFAOYSA-N
XLogP4.57
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile (CID 66833952) is 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile is CC#Cc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is WLUXQJWHVMSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c1-4-5-19-15-22-23(16-25(19)33-12-10-32(11-13-33)20-7-8-20)29(2,3)28-26(27(22)34)21-9-6-18(17-30)14-24(21)31-28/h6,9,14-16,20,31H,7-8,10-13H2,1-3H3.
What are the key properties of 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile?
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 448.57 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66833952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).