2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C25H26N8O — CID 172636931

IUPAC2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H](c1ccc2nccnc2c1)N1CC2CCC1CN2c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H26N8O/c1-16(17-3-6-20-21(11-17)28-9-8-27-20)32-13-19-5-4-18(32)14-33(19)22-12-24(34)30(2)23-15-31(10-7-26)29-25(22)23/h3,6,8-9,11-12,15-16,18-19H,4-5,10,13-14H2,1-2H3/t16-,18?,19?/m0/s1
InChIKeyVABLDXBXMFKYDB-IVMQYODDSA-N
MW454.54 g/mol
LogP2.62
Rot. Bonds4

About 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636931) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636931
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H](c1ccc2nccnc2c1)N1CC2CCC1CN2c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H26N8O/c1-16(17-3-6-20-21(11-17)28-9-8-27-20)32-13-19-5-4-18(32)14-33(19)22-12-24(34)30(2)23-15-31(10-7-26)29-25(22)23/h3,6,8-9,11-12,15-16,18-19H,4-5,10,13-14H2,1-2H3/t16-,18?,19?/m0/s1
InChIKeyVABLDXBXMFKYDB-IVMQYODDSA-N
XLogP2.62
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636931) is 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile is C[C@@H](c1ccc2nccnc2c1)N1CC2CCC1CN2c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is VABLDXBXMFKYDB-IVMQYODDSA-N. The full InChI is InChI=1S/C25H26N8O/c1-16(17-3-6-20-21(11-17)28-9-8-27-20)32-13-19-5-4-18(32)14-33(19)22-12-24(34)30(2)23-15-31(10-7-26)29-25(22)23/h3,6,8-9,11-12,15-16,18-19H,4-5,10,13-14H2,1-2H3/t16-,18?,19?/m0/s1.
What are the key properties of 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 454.54 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-oxo-7-[5-[(1S)-1-quinoxalin-6-ylethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).