(1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C19H29NO2 — CID 10709577

IUPAC(1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
InChIInChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m0/s1
InChIKeyZZDBWKNXQCIZFX-IRWQIABSSA-N
MW303.45 g/mol
LogP3.34
Rot. Bonds3

About (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 10709577) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID10709577
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
InChIInChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m0/s1
InChIKeyZZDBWKNXQCIZFX-IRWQIABSSA-N
XLogP3.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

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Pentazocine
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Levallorphan
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Butorphanol
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Dextrorphan
CID 5360697
Talwin
CID 4736
Phenazocine
CID 14707
Cyclazocine
CID 19143
Orphan
CID 3918
Cyclorphan
CID 5359966
Cyclazocine, (-)-
CID 3037926
(+)-Pentazocine
CID 12259685

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 10709577) is (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C.
What is the InChIKey of (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is ZZDBWKNXQCIZFX-IRWQIABSSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m0/s1.
What are the key properties of (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 303.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 10709577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).