(2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

C28H34N8O2 — CID 121376909

About (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

(2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 121376909) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
• PubChem CID: 121376909
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
• SMILES: CC(=O)N1CCc2c(c(N3C[C@@H](C)N(C)c4cc(-c5cn[nH]c5C)c(C#N)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C28H34N8O2/c1-17-15-35(27-11-20(13-29)22(12-26(27)33(17)4)23-14-30-31-18(23)2)28-24-16-34(19(3)37)8-5-25(24)36(32-28)21-6-9-38-10-7-21/h11-12,14,17,21H,5-10,15-16H2,1-4H3,(H,30,31)/t17-/m1/s1
• InChIKey: OMMWYMBNKOOWMQ-QGZVFWFLSA-N
• XLogP: 3.69
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The IUPAC name of (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 121376909) is (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

What is the SMILES notation for (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The canonical SMILES for (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is CC(=O)N1CCc2c(c(N3C[C@@H](C)N(C)c4cc(-c5cn[nH]c5C)c(C#N)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The InChIKey is OMMWYMBNKOOWMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-17-15-35(27-11-20(13-29)22(12-26(27)33(17)4)23-14-30-31-18(23)2)28-24-16-34(19(3)37)8-5-25(24)36(32-28)21-6-9-38-10-7-21/h11-12,14,17,21H,5-10,15-16H2,1-4H3,(H,30,31)/t17-/m1/s1.

What are the key properties of (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

(2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 514.63 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 121376909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).