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

C25H37NO2 — CID 58497683

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-propan-2-ylcyclohexyl)methanone
SMILESCC(C)C1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H37NO2/c1-16(2)17-9-11-18(12-10-17)23(28)26-14-13-25(5)20-7-6-8-21(27)19(20)15-22(26)24(25,3)4/h6-8,16-18,22,27H,9-15H2,1-5H3/t17?,18?,22-,25+/m1/s1
InChIKeyHSSYRASWHQMLNW-PSPLIBJGSA-N
MW383.58 g/mol
LogP5.30
Rot. Bonds2

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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)methanone (PubChem CID 58497683) has the molecular formula C25H37NO2 and a molecular weight of 383.58 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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)methanone
PubChem CID58497683
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
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-propan-2-ylcyclohexyl)methanone
SMILESCC(C)C1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H37NO2/c1-16(2)17-9-11-18(12-10-17)23(28)26-14-13-25(5)20-7-6-8-21(27)19(20)15-22(26)24(25,3)4/h6-8,16-18,22,27H,9-15H2,1-5H3/t17?,18?,22-,25+/m1/s1
InChIKeyHSSYRASWHQMLNW-PSPLIBJGSA-N
XLogP5.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.30
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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)methanone (CID 58497683) 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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)methanone is CC(C)C1CCC(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-propan-2-ylcyclohexyl)methanone?
The InChIKey is HSSYRASWHQMLNW-PSPLIBJGSA-N. The full InChI is InChI=1S/C25H37NO2/c1-16(2)17-9-11-18(12-10-17)23(28)26-14-13-25(5)20-7-6-8-21(27)19(20)15-22(26)24(25,3)4/h6-8,16-18,22,27H,9-15H2,1-5H3/t17?,18?,22-,25+/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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)methanone has a molecular weight of 383.58 g/mol, XLogP of 5.30, 2 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-propan-2-ylcyclohexyl)methanone is sourced from PubChem (CID 58497683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).