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

C16H26Cl2N4O — CID 66988526

IUPAC1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride
SMILESCl.NC(CCn1ccnc1Cl)C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H25ClN4O.ClH/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;1H/t12-,13-,14?;/m1./s1
InChIKeyYLOXGUBJTSHNPC-VRZFHARJSA-N
MW361.32 g/mol
LogP2.71
Rot. Bonds4

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

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride (PubChem CID 66988526) has the molecular formula C16H26Cl2N4O and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride
PubChem CID66988526
Molecular FormulaC16H26Cl2N4O
Molecular Weight361.32 g/mol
Exact Mass360.15
IUPAC Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride
SMILESCl.NC(CCn1ccnc1Cl)C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H25ClN4O.ClH/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;1H/t12-,13-,14?;/m1./s1
InChIKeyYLOXGUBJTSHNPC-VRZFHARJSA-N
XLogP2.71
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride (CID 66988526) is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride is Cl.NC(CCn1ccnc1Cl)C(=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride?
The InChIKey is YLOXGUBJTSHNPC-VRZFHARJSA-N. The full InChI is InChI=1S/C16H25ClN4O.ClH/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;1H/t12-,13-,14?;/m1./s1.
What are the key properties of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride?
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride has a molecular weight of 361.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 66988526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).