6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C27H27N3O2 — CID 53357328

IUPAC6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C27H27N3O2/c1-27(2)22-12-18(17-7-9-30(10-8-17)19-14-32-15-19)4-6-20(22)25(31)24-21-5-3-16(13-28)11-23(21)29-26(24)27/h3-6,11-12,17,19,29H,7-10,14-15H2,1-2H3
InChIKeyLLGFEJJPLZCCQL-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.49
Rot. Bonds2

About 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 53357328) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID53357328
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C27H27N3O2/c1-27(2)22-12-18(17-7-9-30(10-8-17)19-14-32-15-19)4-6-20(22)25(31)24-21-5-3-16(13-28)11-23(21)29-26(24)27/h3-6,11-12,17,19,29H,7-10,14-15H2,1-2H3
InChIKeyLLGFEJJPLZCCQL-UHFFFAOYSA-N
XLogP4.49
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 53357328) is 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is LLGFEJJPLZCCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-27(2)22-12-18(17-7-9-30(10-8-17)19-14-32-15-19)4-6-20(22)25(31)24-21-5-3-16(13-28)11-23(21)29-26(24)27/h3-6,11-12,17,19,29H,7-10,14-15H2,1-2H3.
What are the key properties of 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 425.53 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 53357328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).