6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide

C31H57N9O5 — CID 162458329

About 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide

6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide (PubChem CID 162458329) has the molecular formula C31H57N9O5 and a molecular weight of 635.86 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
• PubChem CID: 162458329
• Molecular Formula: C31H57N9O5
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.45
• IUPAC Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
• SMILES: CC(=O)N1CC(NC2CC(C(=O)NCC(O)CN3CCC4NC(OCC5OCNC5C)CCC4C3)NC(N3CCCCC3)N2)C1
• InChI: InChI=1S/C31H57N9O5/c1-20-27(45-19-33-20)18-44-29-7-6-22-14-38(11-8-25(22)35-29)17-24(42)13-32-30(43)26-12-28(34-23-15-40(16-23)21(2)41)37-31(36-26)39-9-4-3-5-10-39/h20,22-29,31,33-37,42H,3-19H2,1-2H3,(H,32,43)
• InChIKey: JQMSVHYSMRGSON-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 154.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide (CID 162458329) is 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The canonical SMILES for 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide is CC(=O)N1CC(NC2CC(C(=O)NCC(O)CN3CCC4NC(OCC5OCNC5C)CCC4C3)NC(N3CCCCC3)N2)C1.

What is the InChIKey of 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The InChIKey is JQMSVHYSMRGSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N9O5/c1-20-27(45-19-33-20)18-44-29-7-6-22-14-38(11-8-25(22)35-29)17-24(42)13-32-30(43)26-12-28(34-23-15-40(16-23)21(2)41)37-31(36-26)39-9-4-3-5-10-39/h20,22-29,31,33-37,42H,3-19H2,1-2H3,(H,32,43).

What are the key properties of 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide has a molecular weight of 635.86 g/mol, XLogP of -1.92, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[2-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]propyl]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 162458329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).