(7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H25N5O2 — CID 90035274

About (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 90035274) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 90035274
• Molecular Formula: C23H25N5O2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.20
• IUPAC Name: (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: C=CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(N[C@@H](C=C)CO)nc34)[nH]c21
• InChI: InChI=1S/C23H25N5O2/c1-4-7-14-11-24-23(30)17-10-19(27-20(14)17)16-8-6-9-18-21(16)28-22(13(3)25-18)26-15(5-2)12-29/h4-6,8-10,14-15,27,29H,1-2,7,11-12H2,3H3,(H,24,30)(H,26,28)/t14-,15-/m0/s1
• InChIKey: VEDQAJWHRJLDPB-GJZGRUSLSA-N
• XLogP: 3.30
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 90035274) is (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(N[C@@H](C=C)CO)nc34)[nH]c21.

What is the InChIKey of (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is VEDQAJWHRJLDPB-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-4-7-14-11-24-23(30)17-10-19(27-20(14)17)16-8-6-9-18-21(16)28-22(13(3)25-18)26-15(5-2)12-29/h4-6,8-10,14-15,27,29H,1-2,7,11-12H2,3H3,(H,24,30)(H,26,28)/t14-,15-/m0/s1.

What are the key properties of (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

(7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 403.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 90035274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).