10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile

C27H29N5O2S — CID 86580961

IUPAC10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
SMILESCC1(C)c2nc(N3CC4CCC(C3)C4N3CCOCC3)sc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C27H29N5O2S/c1-27(2)24-20(18-6-3-15(12-28)11-19(18)29-24)22(33)23-25(27)30-26(35-23)32-13-16-4-5-17(14-32)21(16)31-7-9-34-10-8-31/h3,6,11,16-17,21,29H,4-5,7-10,13-14H2,1-2H3
InChIKeyQJRWSHVSCCLYEC-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.91
Rot. Bonds2

About 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile

10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile (PubChem CID 86580961) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile.

Molecular Properties

Compound Name10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
PubChem CID86580961
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile
SMILESCC1(C)c2nc(N3CC4CCC(C3)C4N3CCOCC3)sc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C27H29N5O2S/c1-27(2)24-20(18-6-3-15(12-28)11-19(18)29-24)22(33)23-25(27)30-26(35-23)32-13-16-4-5-17(14-32)21(16)31-7-9-34-10-8-31/h3,6,11,16-17,21,29H,4-5,7-10,13-14H2,1-2H3
InChIKeyQJRWSHVSCCLYEC-UHFFFAOYSA-N
XLogP3.91
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The IUPAC name of 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile (CID 86580961) is 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile.
What is the SMILES notation for 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The canonical SMILES for 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile is CC1(C)c2nc(N3CC4CCC(C3)C4N3CCOCC3)sc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
The InChIKey is QJRWSHVSCCLYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-27(2)24-20(18-6-3-15(12-28)11-19(18)29-24)22(33)23-25(27)30-26(35-23)32-13-16-4-5-17(14-32)21(16)31-7-9-34-10-8-31/h3,6,11,16-17,21,29H,4-5,7-10,13-14H2,1-2H3.
What are the key properties of 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile?
10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile has a molecular weight of 487.63 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-2-(8-morpholin-4-yl-3-azabicyclo[3.2.1]octan-3-yl)-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazole-7-carbonitrile is sourced from PubChem (CID 86580961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).