9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

C31H36N4O — CID 118281997

IUPAC9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESC=C1c2cc(CC)c(N3CCC(N4CCOCC4)CC3)cc2C(C)(C)c2[nH]c3cc(C#N)ccc3c21
InChIInChI=1S/C31H36N4O/c1-5-22-17-25-20(2)29-24-7-6-21(19-32)16-27(24)33-30(29)31(3,4)26(25)18-28(22)35-10-8-23(9-11-35)34-12-14-36-15-13-34/h6-7,16-18,23,33H,2,5,8-15H2,1,3-4H3
InChIKeyLLMIVGANWNHXRZ-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.60
Rot. Bonds3

About 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 118281997) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID118281997
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESC=C1c2cc(CC)c(N3CCC(N4CCOCC4)CC3)cc2C(C)(C)c2[nH]c3cc(C#N)ccc3c21
InChIInChI=1S/C31H36N4O/c1-5-22-17-25-20(2)29-24-7-6-21(19-32)16-27(24)33-30(29)31(3,4)26(25)18-28(22)35-10-8-23(9-11-35)34-12-14-36-15-13-34/h6-7,16-18,23,33H,2,5,8-15H2,1,3-4H3
InChIKeyLLMIVGANWNHXRZ-UHFFFAOYSA-N
XLogP5.60
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (CID 118281997) is 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is C=C1c2cc(CC)c(N3CCC(N4CCOCC4)CC3)cc2C(C)(C)c2[nH]c3cc(C#N)ccc3c21.
What is the InChIKey of 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is LLMIVGANWNHXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-5-22-17-25-20(2)29-24-7-6-21(19-32)16-27(24)33-30(29)31(3,4)26(25)18-28(22)35-10-8-23(9-11-35)34-12-14-36-15-13-34/h6-7,16-18,23,33H,2,5,8-15H2,1,3-4H3.
What are the key properties of 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 480.66 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 118281997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).