8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H26N4O4S — CID 66834612

IUPAC8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C25H26N4O4S/c1-25(2)18-13-20(33-4)21(34(31,32)29-9-7-28(3)8-10-29)12-17(18)23(30)22-16-6-5-15(14-26)11-19(16)27-24(22)25/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyMZOHPZITQPTZOI-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.85
Rot. Bonds3

About 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834612) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834612
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C25H26N4O4S/c1-25(2)18-13-20(33-4)21(34(31,32)29-9-7-28(3)8-10-29)12-17(18)23(30)22-16-6-5-15(14-26)11-19(16)27-24(22)25/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyMZOHPZITQPTZOI-UHFFFAOYSA-N
XLogP2.85
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methoxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
CID 66834471
2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid
CID 142767141
3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole
CID 118670072
3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid
CID 142767153
3-cyano-N,N,6,6-tetramethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonamide
CID 66834322
4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid
CID 142767152
9-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3,8-dicarbonitrile
CID 135211199
6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578542
9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578771
9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66835014
9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
CID 66834709
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 54584815

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834612) is 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is COc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is MZOHPZITQPTZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(2)18-13-20(33-4)21(34(31,32)29-9-7-28(3)8-10-29)12-17(18)23(30)22-16-6-5-15(14-26)11-19(16)27-24(22)25/h5-6,11-13,27H,7-10H2,1-4H3.
What are the key properties of 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 478.57 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).