(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C26H35NO3 — CID 58497751

IUPAC(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H35NO3/c1-23(2)21-10-18-19(5-4-6-20(18)28)24(23,3)7-8-27(21)22(29)25-11-16-9-17(12-25)14-26(30,13-16)15-25/h4-6,16-17,21,28,30H,7-15H2,1-3H3/t16?,17?,21-,24-,25?,26?/m0/s1
InChIKeyGDRAEFIYNHDTBL-DRKCYHAOSA-N
MW409.57 g/mol
LogP4.16
Rot. Bonds1

About (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58497751) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID58497751
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H35NO3/c1-23(2)21-10-18-19(5-4-6-20(18)28)24(23,3)7-8-27(21)22(29)25-11-16-9-17(12-25)14-26(30,13-16)15-25/h4-6,16-17,21,28,30H,7-15H2,1-3H3/t16?,17?,21-,24-,25?,26?/m0/s1
InChIKeyGDRAEFIYNHDTBL-DRKCYHAOSA-N
XLogP4.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58497751) is (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is GDRAEFIYNHDTBL-DRKCYHAOSA-N. The full InChI is InChI=1S/C26H35NO3/c1-23(2)21-10-18-19(5-4-6-20(18)28)24(23,3)7-8-27(21)22(29)25-11-16-9-17(12-25)14-26(30,13-16)15-25/h4-6,16-17,21,28,30H,7-15H2,1-3H3/t16?,17?,21-,24-,25?,26?/m0/s1.
What are the key properties of (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 409.57 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58497751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).