1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one

C16H25ClN4O — CID 140570526

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one
SMILESNC(CCn1ccnc1Cl)C(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H25ClN4O/c17-16-19-7-10-20(16)9-6-14(18)15(22)21-8-5-12-3-1-2-4-13(12)11-21/h7,10,12-14H,1-6,8-9,11,18H2/t12-,13+,14?/m0/s1
InChIKeyLXNKRHWJIKOKRL-WLDKUNSKSA-N
MW324.86 g/mol
LogP2.29
Rot. Bonds4

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one (PubChem CID 140570526) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one
PubChem CID140570526
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one
SMILESNC(CCn1ccnc1Cl)C(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H25ClN4O/c17-16-19-7-10-20(16)9-6-14(18)15(22)21-8-5-12-3-1-2-4-13(12)11-21/h7,10,12-14H,1-6,8-9,11,18H2/t12-,13+,14?/m0/s1
InChIKeyLXNKRHWJIKOKRL-WLDKUNSKSA-N
XLogP2.29
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one (CID 140570526) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one is NC(CCn1ccnc1Cl)C(=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one?
The InChIKey is LXNKRHWJIKOKRL-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H25ClN4O/c17-16-19-7-10-20(16)9-6-14(18)15(22)21-8-5-12-3-1-2-4-13(12)11-21/h7,10,12-14H,1-6,8-9,11,18H2/t12-,13+,14?/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one has a molecular weight of 324.86 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one is sourced from PubChem (CID 140570526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).