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

C30H34N4O2 — CID 76684019

IUPAC6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile
SMILES[2H]CC1(C[2H])c2cc(N3CC([2H])([2H])C([2H])(N4C([2H])([2H])C([2H])([2H])OC([2H])([2H])C4([2H])[2H])C([2H])([2H])C3)c(C([2H])([2H])C)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
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/i2D,3D,4D2,7D2,8D2,11D2,12D2,13D2,14D2,21D
InChIKeyKDGFLJKFZUIJMX-LCQMFSLJSA-N
MW499.73 g/mol
LogP4.77
Rot. Bonds5

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

6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 76684019) has the molecular formula C30H34N4O2 and a molecular weight of 499.73 g/mol. Its IUPAC name is 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID76684019
Molecular FormulaC30H34N4O2
Molecular Weight499.73 g/mol
Exact Mass499.37
IUPAC Name6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile
SMILES[2H]CC1(C[2H])c2cc(N3CC([2H])([2H])C([2H])(N4C([2H])([2H])C([2H])([2H])OC([2H])([2H])C4([2H])[2H])C([2H])([2H])C3)c(C([2H])([2H])C)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
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/i2D,3D,4D2,7D2,8D2,11D2,12D2,13D2,14D2,21D
InChIKeyKDGFLJKFZUIJMX-LCQMFSLJSA-N
XLogP4.77
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.73
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
6,6-bis(deuteriomethyl)-8-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(3,3,5,5-tetradeuteriomorpholin-4-yl)piperidin-1-yl]-11-oxo-9-(1,1,2-trideuterioethyl)-5H-benzo[b]carbazole-3-carbonitrile
CID 76684115
6,6-bis(deuteriomethyl)-11-oxo-8-(2,2,6,6-tetradeuterio-4-morpholin-4-ylpiperidin-1-yl)-9-(1,1,2-trideuterioethyl)-5H-benzo[b]carbazole-3-carbonitrile
CID 76683997
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952
8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127612
8-[4-(cyclopentanecarbonyl)piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127618
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
9-ethyl-6,6-dimethyl-11-methylidene-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
CID 118281997
9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578771

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile (CID 76684019) is 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile is [2H]CC1(C[2H])c2cc(N3CC([2H])([2H])C([2H])(N4C([2H])([2H])C([2H])([2H])OC([2H])([2H])C4([2H])[2H])C([2H])([2H])C3)c(C([2H])([2H])C)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is KDGFLJKFZUIJMX-LCQMFSLJSA-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/i2D,3D,4D2,7D2,8D2,11D2,12D2,13D2,14D2,21D.
What are the key properties of 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile?
6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 499.73 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(deuteriomethyl)-9-(1,1-dideuterioethyl)-11-oxo-8-[3,3,4,5,5-pentadeuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)piperidin-1-yl]-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 76684019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).