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

C26H35NO — CID 70666322

IUPAC2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H35NO/c1-25(2)22-15-18-6-4-5-7-21(18)26(25,3)8-9-27(22)24(28)23-19-11-16-10-17(13-19)14-20(23)12-16/h4-7,16-17,19-20,22-23H,8-15H2,1-3H3/t16?,17?,19?,20?,22-,23?,26+/m1/s1
InChIKeyPWLUQBOQYYNMBC-BKTOLPLHSA-N
MW377.57 g/mol
LogP5.20
Rot. Bonds1

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

2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 70666322) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID70666322
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H35NO/c1-25(2)22-15-18-6-4-5-7-21(18)26(25,3)8-9-27(22)24(28)23-19-11-16-10-17(13-19)14-20(23)12-16/h4-7,16-17,19-20,22-23H,8-15H2,1-3H3/t16?,17?,19?,20?,22-,23?,26+/m1/s1
InChIKeyPWLUQBOQYYNMBC-BKTOLPLHSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 70666322) is 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is PWLUQBOQYYNMBC-BKTOLPLHSA-N. The full InChI is InChI=1S/C26H35NO/c1-25(2)22-15-18-6-4-5-7-21(18)26(25,3)8-9-27(22)24(28)23-19-11-16-10-17(13-19)14-20(23)12-16/h4-7,16-17,19-20,22-23H,8-15H2,1-3H3/t16?,17?,19?,20?,22-,23?,26+/m1/s1.
What are the key properties of 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 377.57 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 70666322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).