(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C17H21N3O — CID 72930864

IUPAC(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESO[C@]12CCNC[C@H]1CN(c1nccc3ccccc13)CC2
InChIInChI=1S/C17H21N3O/c21-17-6-9-18-11-14(17)12-20(10-7-17)16-15-4-2-1-3-13(15)5-8-19-16/h1-5,8,14,18,21H,6-7,9-12H2/t14-,17-/m0/s1
InChIKeyFBVJJOTYSSMIAA-YOEHRIQHSA-N
MW283.37 g/mol
LogP1.79
Rot. Bonds1

About (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 72930864) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID72930864
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESO[C@]12CCNC[C@H]1CN(c1nccc3ccccc13)CC2
InChIInChI=1S/C17H21N3O/c21-17-6-9-18-11-14(17)12-20(10-7-17)16-15-4-2-1-3-13(15)5-8-19-16/h1-5,8,14,18,21H,6-7,9-12H2/t14-,17-/m0/s1
InChIKeyFBVJJOTYSSMIAA-YOEHRIQHSA-N
XLogP1.79
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 72930864) is (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is O[C@]12CCNC[C@H]1CN(c1nccc3ccccc13)CC2.
What is the InChIKey of (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is FBVJJOTYSSMIAA-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17-6-9-18-11-14(17)12-20(10-7-17)16-15-4-2-1-3-13(15)5-8-19-16/h1-5,8,14,18,21H,6-7,9-12H2/t14-,17-/m0/s1.
What are the key properties of (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 283.37 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72930864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).