6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one

C19H24N2O2 — CID 59226052

IUPAC6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one
SMILESCc1cc2c(=O)[nH]ccc2cc1OC1CC[C@@H]2C[C@H]1CCC2N
InChIInChI=1S/C19H24N2O2/c1-11-8-15-12(6-7-21-19(15)22)10-18(11)23-17-5-3-13-9-14(17)2-4-16(13)20/h6-8,10,13-14,16-17H,2-5,9,20H2,1H3,(H,21,22)/t13-,14-,16?,17?/m1/s1
InChIKeyODGPSQQDTKODQC-QBBMROGASA-N
MW312.41 g/mol
LogP3.12
Rot. Bonds2

About 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one

6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one (PubChem CID 59226052) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one
PubChem CID59226052
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one
SMILESCc1cc2c(=O)[nH]ccc2cc1OC1CC[C@@H]2C[C@H]1CCC2N
InChIInChI=1S/C19H24N2O2/c1-11-8-15-12(6-7-21-19(15)22)10-18(11)23-17-5-3-13-9-14(17)2-4-16(13)20/h6-8,10,13-14,16-17H,2-5,9,20H2,1H3,(H,21,22)/t13-,14-,16?,17?/m1/s1
InChIKeyODGPSQQDTKODQC-QBBMROGASA-N
XLogP3.12
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one (CID 59226052) is 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one is Cc1cc2c(=O)[nH]ccc2cc1OC1CC[C@@H]2C[C@H]1CCC2N.
What is the InChIKey of 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one?
The InChIKey is ODGPSQQDTKODQC-QBBMROGASA-N. The full InChI is InChI=1S/C19H24N2O2/c1-11-8-15-12(6-7-21-19(15)22)10-18(11)23-17-5-3-13-9-14(17)2-4-16(13)20/h6-8,10,13-14,16-17H,2-5,9,20H2,1H3,(H,21,22)/t13-,14-,16?,17?/m1/s1.
What are the key properties of 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one?
6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one has a molecular weight of 312.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,5R)-6-amino-2-bicyclo[3.3.1]nonanyl]oxy]-7-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 59226052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).