(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride

C16H21Cl2N3O — CID 154906466

IUPAC(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
SMILESCl.Cl.c1cc(CN2C[C@@H]3NCCO[C@H]3C2)c2ccncc2c1
InChIInChI=1S/C16H19N3O.2ClH/c1-2-12-8-17-5-4-14(12)13(3-1)9-19-10-15-16(11-19)20-7-6-18-15;;/h1-5,8,15-16,18H,6-7,9-11H2;2*1H/t15-,16-;;/m0../s1
InChIKeyJGOQEJHIMFDNFE-SXBSVMRRSA-N
MW342.27 g/mol
LogP2.25
Rot. Bonds2

About (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride

(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride (PubChem CID 154906466) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride.

Molecular Properties

Compound Name(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
PubChem CID154906466
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
SMILESCl.Cl.c1cc(CN2C[C@@H]3NCCO[C@H]3C2)c2ccncc2c1
InChIInChI=1S/C16H19N3O.2ClH/c1-2-12-8-17-5-4-14(12)13(3-1)9-19-10-15-16(11-19)20-7-6-18-15;;/h1-5,8,15-16,18H,6-7,9-11H2;2*1H/t15-,16-;;/m0../s1
InChIKeyJGOQEJHIMFDNFE-SXBSVMRRSA-N
XLogP2.25
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The IUPAC name of (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride (CID 154906466) is (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride.
What is the SMILES notation for (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The canonical SMILES for (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride is Cl.Cl.c1cc(CN2C[C@@H]3NCCO[C@H]3C2)c2ccncc2c1.
What is the InChIKey of (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The InChIKey is JGOQEJHIMFDNFE-SXBSVMRRSA-N. The full InChI is InChI=1S/C16H19N3O.2ClH/c1-2-12-8-17-5-4-14(12)13(3-1)9-19-10-15-16(11-19)20-7-6-18-15;;/h1-5,8,15-16,18H,6-7,9-11H2;2*1H/t15-,16-;;/m0../s1.
What are the key properties of (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride has a molecular weight of 342.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride is sourced from PubChem (CID 154906466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).