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

C22H35NO2 — CID 90677535

IUPAC(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIInChI=1S/C22H35NO2/c1-5-6-10-21(2,25)11-9-18-20-14-16-7-8-17(24)15-19(16)22(18,3)12-13-23(20)4/h7-8,15,18,20,24-25H,5-6,9-14H2,1-4H3/t18-,20-,21?,22+/m1/s1
InChIKeyPDQSXWZALABJLC-PUSAOEICSA-N
MW345.53 g/mol
LogP4.25
Rot. Bonds6

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

(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 90677535) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID90677535
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIInChI=1S/C22H35NO2/c1-5-6-10-21(2,25)11-9-18-20-14-16-7-8-17(24)15-19(16)22(18,3)12-13-23(20)4/h7-8,15,18,20,24-25H,5-6,9-14H2,1-4H3/t18-,20-,21?,22+/m1/s1
InChIKeyPDQSXWZALABJLC-PUSAOEICSA-N
XLogP4.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 90677535) is (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CCCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.
What is the InChIKey of (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is PDQSXWZALABJLC-PUSAOEICSA-N. The full InChI is InChI=1S/C22H35NO2/c1-5-6-10-21(2,25)11-9-18-20-14-16-7-8-17(24)15-19(16)22(18,3)12-13-23(20)4/h7-8,15,18,20,24-25H,5-6,9-14H2,1-4H3/t18-,20-,21?,22+/m1/s1.
What are the key properties of (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 345.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 90677535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).