3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine

C17H21N3O — CID 103143671

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine
SMILESNC(c1cccc2ccncc12)C1CN2CCCC2CO1
InChIInChI=1S/C17H21N3O/c18-17(16-10-20-8-2-4-13(20)11-21-16)14-5-1-3-12-6-7-19-9-15(12)14/h1,3,5-7,9,13,16-17H,2,4,8,10-11,18H2
InChIKeyNVCJFTWPINJNJP-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.10
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine (PubChem CID 103143671) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine
PubChem CID103143671
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine
SMILESNC(c1cccc2ccncc12)C1CN2CCCC2CO1
InChIInChI=1S/C17H21N3O/c18-17(16-10-20-8-2-4-13(20)11-21-16)14-5-1-3-12-6-7-19-9-15(12)14/h1,3,5-7,9,13,16-17H,2,4,8,10-11,18H2
InChIKeyNVCJFTWPINJNJP-UHFFFAOYSA-N
XLogP2.10
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine (CID 103143671) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine is NC(c1cccc2ccncc12)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine?
The InChIKey is NVCJFTWPINJNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c18-17(16-10-20-8-2-4-13(20)11-21-16)14-5-1-3-12-6-7-19-9-15(12)14/h1,3,5-7,9,13,16-17H,2,4,8,10-11,18H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine has a molecular weight of 283.38 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine is sourced from PubChem (CID 103143671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).