(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol

C24H29NO2 — CID 71541564

IUPAC(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol
SMILESOc1cccc2c1[C@H](O)C[C@@H]1[C@@H]3CCC[C@]21CCN3CCc1ccccc1
InChIInChI=1S/C24H29NO2/c26-21-10-4-8-18-23(21)22(27)16-19-20-9-5-12-24(18,19)13-15-25(20)14-11-17-6-2-1-3-7-17/h1-4,6-8,10,19-20,22,26-27H,5,9,11-16H2/t19-,20+,22-,24+/m1/s1
InChIKeySZKFJUBIXAITBN-ADGBJGEGSA-N
MW363.50 g/mol
LogP4.18
Rot. Bonds3

About (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol

(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol (PubChem CID 71541564) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol.

Molecular Properties

Compound Name(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol
PubChem CID71541564
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol
SMILESOc1cccc2c1[C@H](O)C[C@@H]1[C@@H]3CCC[C@]21CCN3CCc1ccccc1
InChIInChI=1S/C24H29NO2/c26-21-10-4-8-18-23(21)22(27)16-19-20-9-5-12-24(18,19)13-15-25(20)14-11-17-6-2-1-3-7-17/h1-4,6-8,10,19-20,22,26-27H,5,9,11-16H2/t19-,20+,22-,24+/m1/s1
InChIKeySZKFJUBIXAITBN-ADGBJGEGSA-N
XLogP4.18
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol with MolForge

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Related Compounds

(1R,5R,9R)-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ol
CID 16756733
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
3-[(9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 58680398
(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6602236
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
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
CID 73356767
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[8-(hydroxymethyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 139511644
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850

Frequently Asked Questions

What is the IUPAC name of (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol?
The IUPAC name of (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol (CID 71541564) is (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol.
What is the SMILES notation for (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol?
The canonical SMILES for (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol is Oc1cccc2c1[C@H](O)C[C@@H]1[C@@H]3CCC[C@]21CCN3CCc1ccccc1.
What is the InChIKey of (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol?
The InChIKey is SZKFJUBIXAITBN-ADGBJGEGSA-N. The full InChI is InChI=1S/C24H29NO2/c26-21-10-4-8-18-23(21)22(27)16-19-20-9-5-12-24(18,19)13-15-25(20)14-11-17-6-2-1-3-7-17/h1-4,6-8,10,19-20,22,26-27H,5,9,11-16H2/t19-,20+,22-,24+/m1/s1.
What are the key properties of (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol?
(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol has a molecular weight of 363.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol is sourced from PubChem (CID 71541564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).