(1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride

C22H32ClNO2 — CID 22525236

IUPAC(1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCOCC(C)=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.Cl
InChIInChI=1S/C22H31NO2.ClH/c1-16(15-25-2)8-11-23-12-10-22-9-4-3-5-19(22)21(23)13-17-6-7-18(24)14-20(17)22;/h6-8,14,19,21,24H,3-5,9-13,15H2,1-2H3;1H/t19-,21-,22-;/m0./s1
InChIKeyWOHKFWLAUZYPMT-QOXGANSBSA-N
MW377.96 g/mol
LogP4.47
Rot. Bonds4

About (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride

(1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride (PubChem CID 22525236) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride.

Molecular Properties

Compound Name(1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
PubChem CID22525236
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Name(1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCOCC(C)=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.Cl
InChIInChI=1S/C22H31NO2.ClH/c1-16(15-25-2)8-11-23-12-10-22-9-4-3-5-19(22)21(23)13-17-6-7-18(24)14-20(17)22;/h6-8,14,19,21,24H,3-5,9-13,15H2,1-2H3;1H/t19-,21-,22-;/m0./s1
InChIKeyWOHKFWLAUZYPMT-QOXGANSBSA-N
XLogP4.47
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride with MolForge

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Related Compounds

(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177917
(1S,9S,10R)-17-[(E)-but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
CID 6917043
1-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)propan-2-one
CID 71439144
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1R,9R,10R)-17-[2-(2-hydroxyethoxy)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 5486109
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395
(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486124
(1S,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 22525276
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone;hydrochloride
CID 5486119
(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 6916727
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(2R,3S)-2,3-dihydroxybutanedioic acid;(1S,9S,10S)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6604125

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
The IUPAC name of (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride (CID 22525236) is (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride.
What is the SMILES notation for (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
The canonical SMILES for (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride is COCC(C)=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.Cl.
What is the InChIKey of (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
The InChIKey is WOHKFWLAUZYPMT-QOXGANSBSA-N. The full InChI is InChI=1S/C22H31NO2.ClH/c1-16(15-25-2)8-11-23-12-10-22-9-4-3-5-19(22)21(23)13-17-6-7-18(24)14-20(17)22;/h6-8,14,19,21,24H,3-5,9-13,15H2,1-2H3;1H/t19-,21-,22-;/m0./s1.
What are the key properties of (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
(1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride has a molecular weight of 377.96 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R)-17-(4-methoxy-3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride is sourced from PubChem (CID 22525236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).