2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one

C19H25N5O — CID 166288852

IUPAC2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CC(N)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C19H25N5O/c1-22-8-7-21-18(22)10-17(20)19(25)24-13-15-9-16(24)12-23(15)11-14-5-3-2-4-6-14/h2-8,15-17H,9-13,20H2,1H3/t15-,16-,17?/m0/s1
InChIKeyGKJPEICJXJKYON-PYNWJHIZSA-N
MW339.44 g/mol
LogP0.78
Rot. Bonds5

About 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one

2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 166288852) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID166288852
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CC(N)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C19H25N5O/c1-22-8-7-21-18(22)10-17(20)19(25)24-13-15-9-16(24)12-23(15)11-14-5-3-2-4-6-14/h2-8,15-17H,9-13,20H2,1H3/t15-,16-,17?/m0/s1
InChIKeyGKJPEICJXJKYON-PYNWJHIZSA-N
XLogP0.78
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one (CID 166288852) is 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CC(N)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1.
What is the InChIKey of 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is GKJPEICJXJKYON-PYNWJHIZSA-N. The full InChI is InChI=1S/C19H25N5O/c1-22-8-7-21-18(22)10-17(20)19(25)24-13-15-9-16(24)12-23(15)11-14-5-3-2-4-6-14/h2-8,15-17H,9-13,20H2,1H3/t15-,16-,17?/m0/s1.
What are the key properties of 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 166288852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).