2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride

C19H36Cl2N6O2 — CID 163334503

About 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride (PubChem CID 163334503) has the molecular formula C19H36Cl2N6O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride
• PubChem CID: 163334503
• Molecular Formula: C19H36Cl2N6O2
• Molecular Weight: 451.44 g/mol
• Exact Mass: 450.23
• IUPAC Name: 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride
• SMILES: Cc1nc([C@@H](N)C(C)C)n(CC(=O)N[C@H]2C[C@H]3CO[C@H](C(C)C)CN3C2)n1.Cl.Cl
• InChI: InChI=1S/C19H34N6O2.2ClH/c1-11(2)16-8-24-7-14(6-15(24)10-27-16)22-17(26)9-25-19(18(20)12(3)4)21-13(5)23-25;;/h11-12,14-16,18H,6-10,20H2,1-5H3,(H,22,26);2*1H/t14-,15-,16-,18-;;/m0../s1
• InChIKey: GXCDSUUPZMDCMX-AKPHCTLRSA-N
• XLogP: 1.70
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride?

The IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride (CID 163334503) is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride.

What is the SMILES notation for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride?

The canonical SMILES for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride is Cc1nc([C@@H](N)C(C)C)n(CC(=O)N[C@H]2C[C@H]3CO[C@H](C(C)C)CN3C2)n1.Cl.Cl.

What is the InChIKey of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride?

The InChIKey is GXCDSUUPZMDCMX-AKPHCTLRSA-N. The full InChI is InChI=1S/C19H34N6O2.2ClH/c1-11(2)16-8-24-7-14(6-15(24)10-27-16)22-17(26)9-25-19(18(20)12(3)4)21-13(5)23-25;;/h11-12,14-16,18H,6-10,20H2,1-5H3,(H,22,26);2*1H/t14-,15-,16-,18-;;/m0../s1.

What are the key properties of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride?

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride has a molecular weight of 451.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]acetamide;dihydrochloride is sourced from PubChem (CID 163334503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).