5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one

C26H34N2O — CID 45220754

IUPAC5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESO=C1CCC(N2CC[C@@H]3CCCC[C@H]3C2)CCN1Cc1ccc2ccccc2c1
InChIInChI=1S/C26H34N2O/c29-26-12-11-25(27-15-13-22-6-2-4-8-24(22)19-27)14-16-28(26)18-20-9-10-21-5-1-3-7-23(21)17-20/h1,3,5,7,9-10,17,22,24-25H,2,4,6,8,11-16,18-19H2/t22-,24-,25?/m0/s1
InChIKeyDOFQGSKQSATEIK-VZXIVJASSA-N
MW390.57 g/mol
LogP5.23
Rot. Bonds3

About 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one

5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one (PubChem CID 45220754) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
PubChem CID45220754
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESO=C1CCC(N2CC[C@@H]3CCCC[C@H]3C2)CCN1Cc1ccc2ccccc2c1
InChIInChI=1S/C26H34N2O/c29-26-12-11-25(27-15-13-22-6-2-4-8-24(22)19-27)14-16-28(26)18-20-9-10-21-5-1-3-7-23(21)17-20/h1,3,5,7,9-10,17,22,24-25H,2,4,6,8,11-16,18-19H2/t22-,24-,25?/m0/s1
InChIKeyDOFQGSKQSATEIK-VZXIVJASSA-N
XLogP5.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The IUPAC name of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one (CID 45220754) is 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one is O=C1CCC(N2CC[C@@H]3CCCC[C@H]3C2)CCN1Cc1ccc2ccccc2c1.
What is the InChIKey of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The InChIKey is DOFQGSKQSATEIK-VZXIVJASSA-N. The full InChI is InChI=1S/C26H34N2O/c29-26-12-11-25(27-15-13-22-6-2-4-8-24(22)19-27)14-16-28(26)18-20-9-10-21-5-1-3-7-23(21)17-20/h1,3,5,7,9-10,17,22,24-25H,2,4,6,8,11-16,18-19H2/t22-,24-,25?/m0/s1.
What are the key properties of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one has a molecular weight of 390.57 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 45220754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).