(2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

C28H38N8O2 — CID 145091719

About (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

(2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 145091719) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
• PubChem CID: 145091719
• Molecular Formula: C28H38N8O2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.31
• IUPAC Name: (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1C[C@H](C)N(C)c2cc(C3C=NN(C)C3)c(C#N)cc21
• InChI: InChI=1S/C28H38N8O2/c1-18-15-36(27-11-20(13-29)23(12-26(27)34(18)4)21-14-31-33(3)16-21)28(30)24-17-35(19(2)37)8-5-25(24)32-22-6-9-38-10-7-22/h11-12,14,18,21-22,30,32H,5-10,15-17H2,1-4H3/b30-28+/t18-,21?/m0/s1
• InChIKey: RVCRVNRJHSJOEK-DCLPKIOASA-N
• XLogP: 2.47
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The IUPAC name of (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 145091719) is (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

What is the SMILES notation for (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The canonical SMILES for (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1C[C@H](C)N(C)c2cc(C3C=NN(C)C3)c(C#N)cc21.

What is the InChIKey of (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

The InChIKey is RVCRVNRJHSJOEK-DCLPKIOASA-N. The full InChI is InChI=1S/C28H38N8O2/c1-18-15-36(27-11-20(13-29)23(12-26(27)34(18)4)21-14-31-33(3)16-21)28(30)24-17-35(19(2)37)8-5-25(24)32-22-6-9-38-10-7-22/h11-12,14,18,21-22,30,32H,5-10,15-17H2,1-4H3/b30-28+/t18-,21?/m0/s1.

What are the key properties of (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?

(2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 518.67 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 145091719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).