(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride

C19H26Cl3N5O2 — CID 163334134

IUPAC(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1
InChIInChI=1S/C19H24ClN5O2.2ClH/c20-13-3-1-12(2-4-13)18-9-25-8-15(5-16(25)10-27-18)24-19(26)17(21)6-14-7-22-11-23-14;;/h1-4,7,11,15-18H,5-6,8-10,21H2,(H,22,23)(H,24,26);2*1H/t15-,16+,17+,18-;;/m1../s1
InChIKeyOXYLQDAILOCSNE-VDTIQGKFSA-N
MW462.81 g/mol
LogP2.11
Rot. Bonds5

About (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride

(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride (PubChem CID 163334134) has the molecular formula C19H26Cl3N5O2 and a molecular weight of 462.81 g/mol. Its IUPAC name is (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
PubChem CID163334134
Molecular FormulaC19H26Cl3N5O2
Molecular Weight462.81 g/mol
Exact Mass461.12
IUPAC Name(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1
InChIInChI=1S/C19H24ClN5O2.2ClH/c20-13-3-1-12(2-4-13)18-9-25-8-15(5-16(25)10-27-18)24-19(26)17(21)6-14-7-22-11-23-14;;/h1-4,7,11,15-18H,5-6,8-10,21H2,(H,22,23)(H,24,26);2*1H/t15-,16+,17+,18-;;/m1../s1
InChIKeyOXYLQDAILOCSNE-VDTIQGKFSA-N
XLogP2.11
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 163334137
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
CID 155505751
(2S,5S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 163334006
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 155492381
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methanesulfonamido)acetamide
CID 154815764
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 155493900
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(dimethylcarbamoylamino)acetamide
CID 155500489
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 155498769
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155508939
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 154822709
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide
CID 162631237

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The IUPAC name of (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride (CID 163334134) is (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1.
What is the InChIKey of (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The InChIKey is OXYLQDAILOCSNE-VDTIQGKFSA-N. The full InChI is InChI=1S/C19H24ClN5O2.2ClH/c20-13-3-1-12(2-4-13)18-9-25-8-15(5-16(25)10-27-18)24-19(26)17(21)6-14-7-22-11-23-14;;/h1-4,7,11,15-18H,5-6,8-10,21H2,(H,22,23)(H,24,26);2*1H/t15-,16+,17+,18-;;/m1../s1.
What are the key properties of (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride has a molecular weight of 462.81 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 163334134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).