1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone

C23H32N2O3 — CID 58497746

IUPAC1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C23H32N2O3/c1-15(26)24-11-6-7-16(14-24)21(28)25-12-10-23(4)18-8-5-9-19(27)17(18)13-20(25)22(23,2)3/h5,8-9,16,20,27H,6-7,10-14H2,1-4H3/t16?,20-,23+/m1/s1
InChIKeyYMHHOMWYJPBNDD-WSEQROCKSA-N
MW384.52 g/mol
LogP3.09
Rot. Bonds1

About 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone

1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone (PubChem CID 58497746) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone
PubChem CID58497746
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C23H32N2O3/c1-15(26)24-11-6-7-16(14-24)21(28)25-12-10-23(4)18-8-5-9-19(27)17(18)13-20(25)22(23,2)3/h5,8-9,16,20,27H,6-7,10-14H2,1-4H3/t16?,20-,23+/m1/s1
InChIKeyYMHHOMWYJPBNDD-WSEQROCKSA-N
XLogP3.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone (CID 58497746) is 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1.
What is the InChIKey of 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is YMHHOMWYJPBNDD-WSEQROCKSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-15(26)24-11-6-7-16(14-24)21(28)25-12-10-23(4)18-8-5-9-19(27)17(18)13-20(25)22(23,2)3/h5,8-9,16,20,27H,6-7,10-14H2,1-4H3/t16?,20-,23+/m1/s1.
What are the key properties of 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone?
1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 384.52 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58497746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).