(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol

C13H16N2O — CID 3061865

IUPAC(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
SMILESCN[C@H]1CCc2c[nH]c3cccc(c23)[C@@H]1O
InChIInChI=1S/C13H16N2O/c1-14-11-6-5-8-7-15-10-4-2-3-9(12(8)10)13(11)16/h2-4,7,11,13-16H,5-6H2,1H3/t11-,13-/m0/s1
InChIKeyXADRESZBHQPADA-AAEUAGOBSA-N
MW216.28 g/mol
LogP1.74
Rot. Bonds1

About (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol

(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol (PubChem CID 3061865) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol.

Molecular Properties

Compound Name(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
PubChem CID3061865
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
SMILESCN[C@H]1CCc2c[nH]c3cccc(c23)[C@@H]1O
InChIInChI=1S/C13H16N2O/c1-14-11-6-5-8-7-15-10-4-2-3-9(12(8)10)13(11)16/h2-4,7,11,13-16H,5-6H2,1H3/t11-,13-/m0/s1
InChIKeyXADRESZBHQPADA-AAEUAGOBSA-N
XLogP1.74
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol?
The IUPAC name of (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol (CID 3061865) is (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol.
What is the SMILES notation for (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol?
The canonical SMILES for (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol is CN[C@H]1CCc2c[nH]c3cccc(c23)[C@@H]1O.
What is the InChIKey of (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol?
The InChIKey is XADRESZBHQPADA-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H16N2O/c1-14-11-6-5-8-7-15-10-4-2-3-9(12(8)10)13(11)16/h2-4,7,11,13-16H,5-6H2,1H3/t11-,13-/m0/s1.
What are the key properties of (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol?
(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol has a molecular weight of 216.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol is sourced from PubChem (CID 3061865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).