(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride

C28H41ClN2O2 — CID 67713836

IUPAC(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.Cl
InChIInChI=1S/C18H25NO.C10H15NO.ClH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-8(11-2)10(12)9-6-4-3-5-7-9;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;3-8,10-12H,1-2H3;1H/t15-,17+,18+;8-,10+;/m10./s1
InChIKeyFNCLFKLEUMOQPM-RANADZBXSA-N
MW473.10 g/mol
LogP5.13
Rot. Bonds4

About (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride

(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride (PubChem CID 67713836) has the molecular formula C28H41ClN2O2 and a molecular weight of 473.10 g/mol. Its IUPAC name is (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
PubChem CID67713836
Molecular FormulaC28H41ClN2O2
Molecular Weight473.10 g/mol
Exact Mass472.29
IUPAC Name(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.Cl
InChIInChI=1S/C18H25NO.C10H15NO.ClH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-8(11-2)10(12)9-6-4-3-5-7-9;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;3-8,10-12H,1-2H3;1H/t15-,17+,18+;8-,10+;/m10./s1
InChIKeyFNCLFKLEUMOQPM-RANADZBXSA-N
XLogP5.13
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.10
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
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
2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 67578188
1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
CID 22822661
(1R,9R,10R)-4-methoxy-17-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 10065431
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70290067
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564
(1S,9S)-8,8-dideuterio-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 58402976
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride (CID 67713836) is (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride is CN[C@@H](C)[C@@H](O)c1ccccc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.Cl.
What is the InChIKey of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is FNCLFKLEUMOQPM-RANADZBXSA-N. The full InChI is InChI=1S/C18H25NO.C10H15NO.ClH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-8(11-2)10(12)9-6-4-3-5-7-9;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;3-8,10-12H,1-2H3;1H/t15-,17+,18+;8-,10+;/m10./s1.
What are the key properties of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 473.10 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 67713836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).