(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C26H33NO2 — CID 22525245

IUPAC(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@H]2Cc2ccc(OC)cc24)cc1
InChIInChI=1S/C26H33NO2/c1-28-21-9-6-19(7-10-21)12-15-27-16-14-26-13-4-3-5-23(26)25(27)17-20-8-11-22(29-2)18-24(20)26/h6-11,18,23,25H,3-5,12-17H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyQETHAUXEBJJFJH-DMDYGQEQSA-N
MW391.56 g/mol
LogP5.00
Rot. Bonds5

About (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 22525245) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID22525245
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@H]2Cc2ccc(OC)cc24)cc1
InChIInChI=1S/C26H33NO2/c1-28-21-9-6-19(7-10-21)12-15-27-16-14-26-13-4-3-5-23(26)25(27)17-20-8-11-22(29-2)18-24(20)26/h6-11,18,23,25H,3-5,12-17H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyQETHAUXEBJJFJH-DMDYGQEQSA-N
XLogP5.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Related Compounds

(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-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
(2R,3R)-2,3-dihydroxybutanedioic acid;(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 5486123
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R)-17-(1H-indol-5-ylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 10475271
oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 70582054
(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
(1R,9S,10R)-17-[2-(3,4,5-trimethoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 3047863

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 22525245) is (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is COc1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@H]2Cc2ccc(OC)cc24)cc1.
What is the InChIKey of (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is QETHAUXEBJJFJH-DMDYGQEQSA-N. The full InChI is InChI=1S/C26H33NO2/c1-28-21-9-6-19(7-10-21)12-15-27-16-14-26-13-4-3-5-23(26)25(27)17-20-8-11-22(29-2)18-24(20)26/h6-11,18,23,25H,3-5,12-17H2,1-2H3/t23-,25+,26-/m0/s1.
What are the key properties of (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 391.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 22525245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).