(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

C19H28Cl3N3O2 — CID 163334006

IUPAC(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
SMILESC[C@H]1CC[C@@H](C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)N1.Cl.Cl
InChIInChI=1S/C19H26ClN3O2.2ClH/c1-12-2-7-17(21-12)19(24)22-15-8-16-11-25-18(10-23(16)9-15)13-3-5-14(20)6-4-13;;/h3-6,12,15-18,21H,2,7-11H2,1H3,(H,22,24);2*1H/t12-,15+,16-,17-,18+;;/m0../s1
InChIKeyFYVWEJYGAVGXBJ-BKFQUJDOSA-N
MW436.81 g/mol
LogP2.95
Rot. Bonds3

About (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

(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 (PubChem CID 163334006) has the molecular formula C19H28Cl3N3O2 and a molecular weight of 436.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163334006
Molecular FormulaC19H28Cl3N3O2
Molecular Weight436.81 g/mol
Exact Mass435.12
IUPAC Name(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
SMILESC[C@H]1CC[C@@H](C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)N1.Cl.Cl
InChIInChI=1S/C19H26ClN3O2.2ClH/c1-12-2-7-17(21-12)19(24)22-15-8-16-11-25-18(10-23(16)9-15)13-3-5-14(20)6-4-13;;/h3-6,12,15-18,21H,2,7-11H2,1H3,(H,22,24);2*1H/t12-,15+,16-,17-,18+;;/m0../s1
InChIKeyFYVWEJYGAVGXBJ-BKFQUJDOSA-N
XLogP2.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.81
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
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-(dimethylcarbamoylamino)acetamide
CID 155500489
4-acetamido-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]benzamide
CID 155500397
(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
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-oxo-1,3-dihydroimidazole-4-carboxamide
CID 155505591
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-(4-fluoroanilino)acetamide
CID 155494722
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,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
(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
(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 163333714
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-(methoxymethyl)cyclobutane-1-carboxamide
CID 155503568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@H](C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)N1.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is FYVWEJYGAVGXBJ-BKFQUJDOSA-N. The full InChI is InChI=1S/C19H26ClN3O2.2ClH/c1-12-2-7-17(21-12)19(24)22-15-8-16-11-25-18(10-23(16)9-15)13-3-5-14(20)6-4-13;;/h3-6,12,15-18,21H,2,7-11H2,1H3,(H,22,24);2*1H/t12-,15+,16-,17-,18+;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 436.81 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163334006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).