5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile

C26H25N7O5 — CID 130303418

About 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile

5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 130303418) has the molecular formula C26H25N7O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 130303418
• Molecular Formula: C26H25N7O5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.19
• IUPAC Name: 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: N#Cc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
• InChI: InChI=1S/C26H25N7O5/c27-12-15-10-19-17(29-13-15)3-7-24(35)32(19)9-1-8-28-16-2-4-18-21(11-16)38-26(36)33(18)22-6-5-20-25(30-22)31-23(34)14-37-20/h3,5-7,10,13,16,18,21,28H,1-2,4,8-9,11,14H2,(H,30,31,34)/t16-,18-,21-/m0/s1
• InChIKey: SEEBUHTYKMBMPL-MDKPJZGXSA-N
• XLogP: 1.92
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile (CID 130303418) is 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile is N#Cc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1.

What is the InChIKey of 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is SEEBUHTYKMBMPL-MDKPJZGXSA-N. The full InChI is InChI=1S/C26H25N7O5/c27-12-15-10-19-17(29-13-15)3-7-24(35)32(19)9-1-8-28-16-2-4-18-21(11-16)38-26(36)33(18)22-6-5-20-25(30-22)31-23(34)14-37-20/h3,5-7,10,13,16,18,21,28H,1-2,4,8-9,11,14H2,(H,30,31,34)/t16-,18-,21-/m0/s1.

What are the key properties of 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 515.53 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-6-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 130303418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).