(2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol

C16H25NO — CID 162978524

IUPAC(2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol
SMILESC[C@@H]1CCCCCCCCc2cccc(n2)[C@H]1O
InChIInChI=1S/C16H25NO/c1-13-9-6-4-2-3-5-7-10-14-11-8-12-15(17-14)16(13)18/h8,11-13,16,18H,2-7,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyXEKNCTZVXNUNGM-CJNGLKHVSA-N
MW247.38 g/mol
LogP4.04
Rot. Bonds

About (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol

(2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol (PubChem CID 162978524) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol
PubChem CID162978524
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol
SMILESC[C@@H]1CCCCCCCCc2cccc(n2)[C@H]1O
InChIInChI=1S/C16H25NO/c1-13-9-6-4-2-3-5-7-10-14-11-8-12-15(17-14)16(13)18/h8,11-13,16,18H,2-7,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyXEKNCTZVXNUNGM-CJNGLKHVSA-N
XLogP4.04
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol with MolForge

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Related Compounds

17-azabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 102340660
27,28,29,30-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene
CID 21365713
15,16-diazatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaene
CID 58836151
2,8-dimethyl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene
CID 58225032
2-methylcyclododecan-1-ol
CID 13130078
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-7-ol
CID 135280990
1,2-dimethylcycloicosane
CID 123296856
1,2-dimethylcyclononadecane
CID 123549851
ethane;(1R)-2-methylcyclohexan-1-ol
CID 142359109
ethane;trans-(1S,2S)-2-methylcyclohexan-1-ol
CID 143642035
10-methyl-10,16,17-triazatricyclo[10.3.1.14,8]heptadeca-1(16),4(17),5,7,12,14-hexaene
CID 167345618
2-(6-chloro-2-pyridinyl)cyclohexan-1-one
CID 10943734

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol?
The IUPAC name of (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol (CID 162978524) is (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol.
What is the SMILES notation for (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol?
The canonical SMILES for (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol is C[C@@H]1CCCCCCCCc2cccc(n2)[C@H]1O.
What is the InChIKey of (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol?
The InChIKey is XEKNCTZVXNUNGM-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-9-6-4-2-3-5-7-10-14-11-8-12-15(17-14)16(13)18/h8,11-13,16,18H,2-7,9-10H2,1H3/t13-,16+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol?
(2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol has a molecular weight of 247.38 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol is sourced from PubChem (CID 162978524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).