1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride

C17H27ClN2O — CID 52993822

IUPAC1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12(20)19-8-4-5-13-9-14-10-15(17(13)19)11-18-7-3-2-6-16(14)18;/h9,14-17H,2-8,10-11H2,1H3;1H/t14-,15-,16+,17+;/m0./s1
InChIKeySKYLNNLYHBJBFX-LOPIXSETSA-N
MW310.87 g/mol
LogP2.85
Rot. Bonds

About 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride

1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride (PubChem CID 52993822) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
PubChem CID52993822
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12(20)19-8-4-5-13-9-14-10-15(17(13)19)11-18-7-3-2-6-16(14)18;/h9,14-17H,2-8,10-11H2,1H3;1H/t14-,15-,16+,17+;/m0./s1
InChIKeySKYLNNLYHBJBFX-LOPIXSETSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride (CID 52993822) is 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride is CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.Cl.
What is the InChIKey of 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride?
The InChIKey is SKYLNNLYHBJBFX-LOPIXSETSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-12(20)19-8-4-5-13-9-14-10-15(17(13)19)11-18-7-3-2-6-16(14)18;/h9,14-17H,2-8,10-11H2,1H3;1H/t14-,15-,16+,17+;/m0./s1.
What are the key properties of 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride?
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 52993822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).