3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride

C18H26ClN3O — CID 72941433

IUPAC3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
SMILESCl.NC(=O)CCN1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C18H25N3O.ClH/c19-16(22)8-11-21-12-15(13-4-2-1-3-5-13)18-17(21)14-6-9-20(18)10-7-14;/h1-5,14-15,17-18H,6-12H2,(H2,19,22);1H/t15-,17-,18-;/m1./s1
InChIKeyLLPQCGRSJDRWBW-GUCVWDHMSA-N
MW335.88 g/mol
LogP1.85
Rot. Bonds4

About 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride

3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride (PubChem CID 72941433) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
PubChem CID72941433
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
SMILESCl.NC(=O)CCN1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C18H25N3O.ClH/c19-16(22)8-11-21-12-15(13-4-2-1-3-5-13)18-17(21)14-6-9-20(18)10-7-14;/h1-5,14-15,17-18H,6-12H2,(H2,19,22);1H/t15-,17-,18-;/m1./s1
InChIKeyLLPQCGRSJDRWBW-GUCVWDHMSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
CID 56889892
4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
CID 133112340
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56869809
(2S,3S,6S)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133123738
4-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid
CID 56906162
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56905459

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride?
The IUPAC name of 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride (CID 72941433) is 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride.
What is the SMILES notation for 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride?
The canonical SMILES for 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride is Cl.NC(=O)CCN1C[C@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride?
The InChIKey is LLPQCGRSJDRWBW-GUCVWDHMSA-N. The full InChI is InChI=1S/C18H25N3O.ClH/c19-16(22)8-11-21-12-15(13-4-2-1-3-5-13)18-17(21)14-6-9-20(18)10-7-14;/h1-5,14-15,17-18H,6-12H2,(H2,19,22);1H/t15-,17-,18-;/m1./s1.
What are the key properties of 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride?
3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride has a molecular weight of 335.88 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride is sourced from PubChem (CID 72941433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).