(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

C20H30ClNO3 — CID 5486109

IUPAC(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
SMILESCl.OCCOCCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H29NO3.ClH/c22-10-12-24-11-9-21-8-7-20-6-2-1-3-17(20)19(21)13-15-4-5-16(23)14-18(15)20;/h4-5,14,17,19,22-23H,1-3,6-13H2;1H/t17-,19+,20+;/m0./s1
InChIKeyPWNYOZHESISOID-OCIYDRMTSA-N
MW367.92 g/mol
LogP2.88
Rot. Bonds5

About (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

(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 (PubChem CID 5486109) has the molecular formula C20H30ClNO3 and a molecular weight of 367.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5486109
Molecular FormulaC20H30ClNO3
Molecular Weight367.92 g/mol
Exact Mass367.19
IUPAC Name(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
SMILESCl.OCCOCCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H29NO3.ClH/c22-10-12-24-11-9-21-8-7-20-6-2-1-3-17(20)19(21)13-15-4-5-16(23)14-18(15)20;/h4-5,14,17,19,22-23H,1-3,6-13H2;1H/t17-,19+,20+;/m0./s1
InChIKeyPWNYOZHESISOID-OCIYDRMTSA-N
XLogP2.88
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.OCCOCCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (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?
The InChIKey is PWNYOZHESISOID-OCIYDRMTSA-N. The full InChI is InChI=1S/C20H29NO3.ClH/c22-10-12-24-11-9-21-8-7-20-6-2-1-3-17(20)19(21)13-15-4-5-16(23)14-18(15)20;/h4-5,14,17,19,22-23H,1-3,6-13H2;1H/t17-,19+,20+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 367.92 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5486109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).