9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

C30H34N4O2 — CID 76684121

IUPAC9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILES[2H]CCc1cc2c(cc1N1CC([2H])([2H])C([2H])(N3CCOCC3)C([2H])([2H])C1)C(C[2H])(C[2H])c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3/i1D,2D,3D,7D2,8D2,21D
InChIKeyKDGFLJKFZUIJMX-PDVOWJLNSA-N
MW490.68 g/mol
LogP4.77
Rot. Bonds6

About 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 76684121) has the molecular formula C30H34N4O2 and a molecular weight of 490.68 g/mol. Its IUPAC name is 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID76684121
Molecular FormulaC30H34N4O2
Molecular Weight490.68 g/mol
Exact Mass490.32
IUPAC Name9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILES[2H]CCc1cc2c(cc1N1CC([2H])([2H])C([2H])(N3CCOCC3)C([2H])([2H])C1)C(C[2H])(C[2H])c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3/i1D,2D,3D,7D2,8D2,21D
InChIKeyKDGFLJKFZUIJMX-PDVOWJLNSA-N
XLogP4.77
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (CID 76684121) is 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is [2H]CCc1cc2c(cc1N1CC([2H])([2H])C([2H])(N3CCOCC3)C([2H])([2H])C1)C(C[2H])(C[2H])c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is KDGFLJKFZUIJMX-PDVOWJLNSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3/i1D,2D,3D,7D2,8D2,21D.
What are the key properties of 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 490.68 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-deuterioethyl)-6,6-bis(deuteriomethyl)-11-oxo-8-(3,3,4,5,5-pentadeuterio-4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 76684121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).