2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone

C27H37NO2 — CID 90249826

IUPAC2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)CC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H37NO2/c1-25(2)23-12-18-6-4-5-7-22(18)26(25,3)8-9-28(23)24(29)13-21-19-10-17-11-20(21)16-27(30,14-17)15-19/h4-7,17,19-21,23,30H,8-16H2,1-3H3/t17?,19?,20?,21?,23-,26+,27?/m1/s1
InChIKeyLTCDGMJSTBETEA-JWVWSHGNSA-N
MW407.60 g/mol
LogP4.70
Rot. Bonds2

About 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone

2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone (PubChem CID 90249826) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone.

Molecular Properties

Compound Name2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone
PubChem CID90249826
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)CC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H37NO2/c1-25(2)23-12-18-6-4-5-7-22(18)26(25,3)8-9-28(23)24(29)13-21-19-10-17-11-20(21)16-27(30,14-17)15-19/h4-7,17,19-21,23,30H,8-16H2,1-3H3/t17?,19?,20?,21?,23-,26+,27?/m1/s1
InChIKeyLTCDGMJSTBETEA-JWVWSHGNSA-N
XLogP4.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone?
The IUPAC name of 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone (CID 90249826) is 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone.
What is the SMILES notation for 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone?
The canonical SMILES for 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone is CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)CC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone?
The InChIKey is LTCDGMJSTBETEA-JWVWSHGNSA-N. The full InChI is InChI=1S/C27H37NO2/c1-25(2)23-12-18-6-4-5-7-22(18)26(25,3)8-9-28(23)24(29)13-21-19-10-17-11-20(21)16-27(30,14-17)15-19/h4-7,17,19-21,23,30H,8-16H2,1-3H3/t17?,19?,20?,21?,23-,26+,27?/m1/s1.
What are the key properties of 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone?
2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone has a molecular weight of 407.60 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone is sourced from PubChem (CID 90249826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).