4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride

C19H24ClNO — CID 86081111

IUPAC4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
SMILESC#CCOc1ccc2c(c1)C13CCCCC1C(C2)NCC3.Cl
InChIInChI=1S/C19H23NO.ClH/c1-2-11-21-15-7-6-14-12-18-16-5-3-4-8-19(16,9-10-20-18)17(14)13-15;/h1,6-7,13,16,18,20H,3-5,8-12H2;1H
InChIKeyATSZMUOEUSECTH-UHFFFAOYSA-N
MW317.86 g/mol
LogP3.47
Rot. Bonds2

About 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride

4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride (PubChem CID 86081111) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride.

Molecular Properties

Compound Name4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
PubChem CID86081111
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
SMILESC#CCOc1ccc2c(c1)C13CCCCC1C(C2)NCC3.Cl
InChIInChI=1S/C19H23NO.ClH/c1-2-11-21-15-7-6-14-12-18-16-5-3-4-8-19(16,9-10-20-18)17(14)13-15;/h1,6-7,13,16,18,20H,3-5,8-12H2;1H
InChIKeyATSZMUOEUSECTH-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
17-(cyclopropylmethyl)-4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 59255026
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
CID 59315788
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
CID 68576670
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride?
The IUPAC name of 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride (CID 86081111) is 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride.
What is the SMILES notation for 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride?
The canonical SMILES for 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride is C#CCOc1ccc2c(c1)C13CCCCC1C(C2)NCC3.Cl.
What is the InChIKey of 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride?
The InChIKey is ATSZMUOEUSECTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.ClH/c1-2-11-21-15-7-6-14-12-18-16-5-3-4-8-19(16,9-10-20-18)17(14)13-15;/h1,6-7,13,16,18,20H,3-5,8-12H2;1H.
What are the key properties of 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride?
4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride is sourced from PubChem (CID 86081111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).