[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

C17H30N3O2+ — CID 11934751

IUPAC[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H29N3O2/c1-19(11-16(21)18-15-6-7-15)12-17(22)20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-12H2,1H3,(H,18,21)/p+1/t13-,14-/m1/s1
InChIKeyXXEGDAINSKARAR-ZIAGYGMSSA-O
MW308.45 g/mol
LogP-0.18
Rot. Bonds5

About [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (PubChem CID 11934751) has the molecular formula C17H30N3O2+ and a molecular weight of 308.45 g/mol. Its IUPAC name is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
PubChem CID11934751
Molecular FormulaC17H30N3O2+
Molecular Weight308.45 g/mol
Exact Mass308.23
IUPAC Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H29N3O2/c1-19(11-16(21)18-15-6-7-15)12-17(22)20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-12H2,1H3,(H,18,21)/p+1/t13-,14-/m1/s1
InChIKeyXXEGDAINSKARAR-ZIAGYGMSSA-O
XLogP-0.18
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (CID 11934751) is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC1CC1)CC(=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The InChIKey is XXEGDAINSKARAR-ZIAGYGMSSA-O. The full InChI is InChI=1S/C17H29N3O2/c1-19(11-16(21)18-15-6-7-15)12-17(22)20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-12H2,1H3,(H,18,21)/p+1/t13-,14-/m1/s1.
What are the key properties of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium has a molecular weight of 308.45 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11934751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).