[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone

C23H33NO2 — CID 58497721

IUPAC[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H33NO2/c1-15-8-10-16(11-9-15)21(26)24-13-12-23(4)18-6-5-7-19(25)17(18)14-20(24)22(23,2)3/h5-7,15-16,20,25H,8-14H2,1-4H3/t15?,16?,20-,23+/m1/s1
InChIKeySOBPRKYWNXHBRR-QFHNSRLUSA-N
MW355.52 g/mol
LogP4.66
Rot. Bonds1

About [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone

[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone (PubChem CID 58497721) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone
PubChem CID58497721
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H33NO2/c1-15-8-10-16(11-9-15)21(26)24-13-12-23(4)18-6-5-7-19(25)17(18)14-20(24)22(23,2)3/h5-7,15-16,20,25H,8-14H2,1-4H3/t15?,16?,20-,23+/m1/s1
InChIKeySOBPRKYWNXHBRR-QFHNSRLUSA-N
XLogP4.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone (CID 58497721) is [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1.
What is the InChIKey of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone?
The InChIKey is SOBPRKYWNXHBRR-QFHNSRLUSA-N. The full InChI is InChI=1S/C23H33NO2/c1-15-8-10-16(11-9-15)21(26)24-13-12-23(4)18-6-5-7-19(25)17(18)14-20(24)22(23,2)3/h5-7,15-16,20,25H,8-14H2,1-4H3/t15?,16?,20-,23+/m1/s1.
What are the key properties of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone?
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone has a molecular weight of 355.52 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 58497721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).