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

C25H30ClNO3 — CID 5486119

IUPAC2-[(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
SMILESCOc1ccc(C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1.Cl
InChIInChI=1S/C25H29NO3.ClH/c1-29-20-9-6-17(7-10-20)24(28)16-26-13-12-25-11-3-2-4-21(25)23(26)14-18-5-8-19(27)15-22(18)25;/h5-10,15,21,23,27H,2-4,11-14,16H2,1H3;1H/t21-,23+,25+;/m0./s1
InChIKeyAPUSEOXZOIWVBF-RZWQWLLSSA-N
MW427.97 g/mol
LogP4.76
Rot. Bonds4

About 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

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 (PubChem CID 5486119) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID5486119
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name2-[(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
SMILESCOc1ccc(C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1.Cl
InChIInChI=1S/C25H29NO3.ClH/c1-29-20-9-6-17(7-10-20)24(28)16-26-13-12-25-11-3-2-4-21(25)23(26)14-18-5-8-19(27)15-22(18)25;/h5-10,15,21,23,27H,2-4,11-14,16H2,1H3;1H/t21-,23+,25+;/m0./s1
InChIKeyAPUSEOXZOIWVBF-RZWQWLLSSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.97
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
CID 5486120
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
(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
1-(1,3-benzodioxol-5-yl)-2-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone
CID 3047537
(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
1-(1,3-benzodioxol-5-yl)-2-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 6916668
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
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
(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
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is APUSEOXZOIWVBF-RZWQWLLSSA-N. The full InChI is InChI=1S/C25H29NO3.ClH/c1-29-20-9-6-17(7-10-20)24(28)16-26-13-12-25-11-3-2-4-21(25)23(26)14-18-5-8-19(27)15-22(18)25;/h5-10,15,21,23,27H,2-4,11-14,16H2,1H3;1H/t21-,23+,25+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 427.97 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5486119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).