4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one

C22H29NO2 — CID 58497866

IUPAC4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(=O)CC1
InChIInChI=1S/C22H29NO2/c1-21(2)19-14-16-6-4-5-7-18(16)22(21,3)12-13-23(19)20(25)15-8-10-17(24)11-9-15/h4-7,15,19H,8-14H2,1-3H3/t19-,22+/m1/s1
InChIKeyBAHNDLQFFNMREG-KNQAVFIVSA-N
MW339.48 g/mol
LogP3.89
Rot. Bonds1

About 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one

4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one (PubChem CID 58497866) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one
PubChem CID58497866
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(=O)CC1
InChIInChI=1S/C22H29NO2/c1-21(2)19-14-16-6-4-5-7-18(16)22(21,3)12-13-23(19)20(25)15-8-10-17(24)11-9-15/h4-7,15,19H,8-14H2,1-3H3/t19-,22+/m1/s1
InChIKeyBAHNDLQFFNMREG-KNQAVFIVSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one?
The IUPAC name of 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one (CID 58497866) is 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one?
The canonical SMILES for 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one is CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(=O)CC1.
What is the InChIKey of 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one?
The InChIKey is BAHNDLQFFNMREG-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H29NO2/c1-21(2)19-14-16-6-4-5-7-18(16)22(21,3)12-13-23(19)20(25)15-8-10-17(24)11-9-15/h4-7,15,19H,8-14H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one?
4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one has a molecular weight of 339.48 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 58497866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).