9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C26H27N3O4 — CID 66835014

IUPAC9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOCCOc1cc2c(cc1N1CCOCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H27N3O4/c1-26(2)19-14-21(29-6-8-32-9-7-29)22(33-11-10-31-3)13-18(19)24(30)23-17-5-4-16(15-27)12-20(17)28-25(23)26/h4-5,12-14,28H,6-11H2,1-3H3
InChIKeyNGWLPQGPAVHTSG-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.77
Rot. Bonds5

About 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66835014) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66835014
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOCCOc1cc2c(cc1N1CCOCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H27N3O4/c1-26(2)19-14-21(29-6-8-32-9-7-29)22(33-11-10-31-3)13-18(19)24(30)23-17-5-4-16(15-27)12-20(17)28-25(23)26/h4-5,12-14,28H,6-11H2,1-3H3
InChIKeyNGWLPQGPAVHTSG-UHFFFAOYSA-N
XLogP3.77
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-methoxyethoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834055
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
CID 66834637
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578771
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-hydroxy-6,6-dimethyl-9-morpholin-4-ylsulfinyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 134375929
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
8-methoxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
CID 66834471
8-[4-(cyclopentanecarbonyl)piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127618

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66835014) is 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is COCCOc1cc2c(cc1N1CCOCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is NGWLPQGPAVHTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2)19-14-21(29-6-8-32-9-7-29)22(33-11-10-31-3)13-18(19)24(30)23-17-5-4-16(15-27)12-20(17)28-25(23)26/h4-5,12-14,28H,6-11H2,1-3H3.
What are the key properties of 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66835014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).