(3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

C25H31N5O4 — CID 54330789

About (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

(3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 54330789) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 54330789
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)C[C@@H](c1cnc2c(c1)OCCN2)N1CCC(CCCc2ccc3c(n2)NCCC3)C1=O
• InChI: InChI=1S/C25H31N5O4/c31-22(32)14-20(18-13-21-24(28-15-18)27-10-12-34-21)30-11-8-17(25(30)33)3-1-5-19-7-6-16-4-2-9-26-23(16)29-19/h6-7,13,15,17,20H,1-5,8-12,14H2,(H,26,29)(H,27,28)(H,31,32)/t17?,20-/m0/s1
• InChIKey: SYEWBBGVXSODFG-OZBJMMHXSA-N
• XLogP: 3.03
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (CID 54330789) is (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is O=C(O)C[C@@H](c1cnc2c(c1)OCCN2)N1CCC(CCCc2ccc3c(n2)NCCC3)C1=O.

What is the InChIKey of (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is SYEWBBGVXSODFG-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H31N5O4/c31-22(32)14-20(18-13-21-24(28-15-18)27-10-12-34-21)30-11-8-17(25(30)33)3-1-5-19-7-6-16-4-2-9-26-23(16)29-19/h6-7,13,15,17,20H,1-5,8-12,14H2,(H,26,29)(H,27,28)(H,31,32)/t17?,20-/m0/s1.

What are the key properties of (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

(3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 54330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).