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

C15H25N5O — CID 66988952

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one
SMILESNC(CCn1nccn1)C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H25N5O/c16-14(6-10-20-17-7-8-18-20)15(21)19-9-5-12-3-1-2-4-13(12)11-19/h7-8,12-14H,1-6,9-11,16H2/t12-,13+,14?/m1/s1
InChIKeyUKIRKPVGIFBZLT-AMIUJLCOSA-N
MW291.40 g/mol
LogP1.03
Rot. Bonds4

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

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one (PubChem CID 66988952) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one
PubChem CID66988952
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one
SMILESNC(CCn1nccn1)C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H25N5O/c16-14(6-10-20-17-7-8-18-20)15(21)19-9-5-12-3-1-2-4-13(12)11-19/h7-8,12-14H,1-6,9-11,16H2/t12-,13+,14?/m1/s1
InChIKeyUKIRKPVGIFBZLT-AMIUJLCOSA-N
XLogP1.03
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one (CID 66988952) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one is NC(CCn1nccn1)C(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one?
The InChIKey is UKIRKPVGIFBZLT-AMIUJLCOSA-N. The full InChI is InChI=1S/C15H25N5O/c16-14(6-10-20-17-7-8-18-20)15(21)19-9-5-12-3-1-2-4-13(12)11-19/h7-8,12-14H,1-6,9-11,16H2/t12-,13+,14?/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one has a molecular weight of 291.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one is sourced from PubChem (CID 66988952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).