8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile

C31H35N3O3 — CID 66835024

IUPAC8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)Oc1cc2c(cc1OC1CCCN(C3CCC3)C1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C31H35N3O3/c1-18(2)36-26-14-23-24(15-27(26)37-21-9-6-12-34(17-21)20-7-5-8-20)31(3,4)30-28(29(23)35)22-11-10-19(16-32)13-25(22)33-30/h10-11,13-15,18,20-21,33H,5-9,12,17H2,1-4H3
InChIKeyKYMNCZCDABGKHT-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.09
Rot. Bonds5

About 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile

8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66835024) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66835024
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)Oc1cc2c(cc1OC1CCCN(C3CCC3)C1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C31H35N3O3/c1-18(2)36-26-14-23-24(15-27(26)37-21-9-6-12-34(17-21)20-7-5-8-20)31(3,4)30-28(29(23)35)22-11-10-19(16-32)13-25(22)33-30/h10-11,13-15,18,20-21,33H,5-9,12,17H2,1-4H3
InChIKeyKYMNCZCDABGKHT-UHFFFAOYSA-N
XLogP6.09
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile (CID 66835024) is 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile is CC(C)Oc1cc2c(cc1OC1CCCN(C3CCC3)C1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is KYMNCZCDABGKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-18(2)36-26-14-23-24(15-27(26)37-21-9-6-12-34(17-21)20-7-5-8-20)31(3,4)30-28(29(23)35)22-11-10-19(16-32)13-25(22)33-30/h10-11,13-15,18,20-21,33H,5-9,12,17H2,1-4H3.
What are the key properties of 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 497.64 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclobutylpiperidin-3-yl)oxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66835024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).