2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

C23H27N7O5 — CID 159551725

About 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 159551725) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

• Compound Name: 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
• PubChem CID: 159551725
• Molecular Formula: C23H27N7O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.21
• IUPAC Name: 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
• SMILES: COc1ccc2ncc(=O)n(CCN3C[C@H](CCCc4ncc5c(n4)NC(=O)CO5)[C@H](O)C3)c2n1
• InChI: InChI=1S/C23H27N7O5/c1-34-20-6-5-15-23(28-20)30(21(33)10-24-15)8-7-29-11-14(16(31)12-29)3-2-4-18-25-9-17-22(26-18)27-19(32)13-35-17/h5-6,9-10,14,16,31H,2-4,7-8,11-13H2,1H3,(H,25,26,27,32)/t14-,16+/m0/s1
• InChIKey: MFMBMRHQLXRGSQ-GOEBONIOSA-N
• XLogP: 0.24
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

The IUPAC name of 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (CID 159551725) is 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

What is the SMILES notation for 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

The canonical SMILES for 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is COc1ccc2ncc(=O)n(CCN3C[C@H](CCCc4ncc5c(n4)NC(=O)CO5)[C@H](O)C3)c2n1.

What is the InChIKey of 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

The InChIKey is MFMBMRHQLXRGSQ-GOEBONIOSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-34-20-6-5-15-23(28-20)30(21(33)10-24-15)8-7-29-11-14(16(31)12-29)3-2-4-18-25-9-17-22(26-18)27-19(32)13-35-17/h5-6,9-10,14,16,31H,2-4,7-8,11-13H2,1H3,(H,25,26,27,32)/t14-,16+/m0/s1.

What are the key properties of 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 481.51 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 159551725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).