2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C19H27N3O3 — CID 95395581

IUPAC2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(Cn1nc2c(cc1=O)CCCC2)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C19H27N3O3/c23-17-11-14-5-1-2-7-16(14)20-22(17)13-18(24)21-10-9-19(25)8-4-3-6-15(19)12-21/h11,15,25H,1-10,12-13H2/t15-,19+/m0/s1
InChIKeyABMNKCUNRHEWSF-HNAYVOBHSA-N
MW345.44 g/mol
LogP1.28
Rot. Bonds2

About 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 95395581) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID95395581
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(Cn1nc2c(cc1=O)CCCC2)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C19H27N3O3/c23-17-11-14-5-1-2-7-16(14)20-22(17)13-18(24)21-10-9-19(25)8-4-3-6-15(19)12-21/h11,15,25H,1-10,12-13H2/t15-,19+/m0/s1
InChIKeyABMNKCUNRHEWSF-HNAYVOBHSA-N
XLogP1.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 95395581) is 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=C(Cn1nc2c(cc1=O)CCCC2)N1CC[C@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is ABMNKCUNRHEWSF-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-17-11-14-5-1-2-7-16(14)20-22(17)13-18(24)21-10-9-19(25)8-4-3-6-15(19)12-21/h11,15,25H,1-10,12-13H2/t15-,19+/m0/s1.
What are the key properties of 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 345.44 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 95395581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).