7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

C23H26N6O2S — CID 169123005

IUPAC7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCOc1cccc(N2CC[C@@H]3CN(c4c(C#N)c(=O)n(C)c5sc(C)nc45)CC[C@@H]32)n1
InChIInChI=1S/C23H26N6O2S/c1-4-31-19-7-5-6-18(26-19)29-11-8-15-13-28(10-9-17(15)29)21-16(12-24)22(30)27(3)23-20(21)25-14(2)32-23/h5-7,15,17H,4,8-11,13H2,1-3H3/t15-,17+/m1/s1
InChIKeyXAMLCBKAGWDZBW-WBVHZDCISA-N
MW450.57 g/mol
LogP3.07
Rot. Bonds4

About 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 169123005) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID169123005
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCOc1cccc(N2CC[C@@H]3CN(c4c(C#N)c(=O)n(C)c5sc(C)nc45)CC[C@@H]32)n1
InChIInChI=1S/C23H26N6O2S/c1-4-31-19-7-5-6-18(26-19)29-11-8-15-13-28(10-9-17(15)29)21-16(12-24)22(30)27(3)23-20(21)25-14(2)32-23/h5-7,15,17H,4,8-11,13H2,1-3H3/t15-,17+/m1/s1
InChIKeyXAMLCBKAGWDZBW-WBVHZDCISA-N
XLogP3.07
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (CID 169123005) is 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is CCOc1cccc(N2CC[C@@H]3CN(c4c(C#N)c(=O)n(C)c5sc(C)nc45)CC[C@@H]32)n1.
What is the InChIKey of 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is XAMLCBKAGWDZBW-WBVHZDCISA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-4-31-19-7-5-6-18(26-19)29-11-8-15-13-28(10-9-17(15)29)21-16(12-24)22(30)27(3)23-20(21)25-14(2)32-23/h5-7,15,17H,4,8-11,13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 450.57 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,7aS)-1-(6-ethoxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 169123005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).