1-[2-[(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 70666291

IUPAC1-[2-[(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)N1CCCCC1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C
InChIInChI=1S/C23H32N2O3/c1-15(26)24-12-6-5-9-18(24)21(28)25-13-11-23(4)17-8-7-10-19(27)16(17)14-20(25)22(23,2)3/h7-8,10,18,20,27H,5-6,9,11-14H2,1-4H3/t18?,20-,23+/m1/s1
InChIKeyYEIYTNALFFTPHD-GXFFEGLMSA-N
MW384.52 g/mol
LogP3.23
Rot. Bonds1

About 1-[2-[(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-[2-[(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 70666291) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[2-[(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-[2-[(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 CID70666291
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name1-[2-[(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)N1CCCCC1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C
InChIInChI=1S/C23H32N2O3/c1-15(26)24-12-6-5-9-18(24)21(28)25-13-11-23(4)17-8-7-10-19(27)16(17)14-20(25)22(23,2)3/h7-8,10,18,20,27H,5-6,9,11-14H2,1-4H3/t18?,20-,23+/m1/s1
InChIKeyYEIYTNALFFTPHD-GXFFEGLMSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(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-[2-[(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-[2-[(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 70666291) is 1-[2-[(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-[2-[(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-[2-[(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)N1CCCCC1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C.
What is the InChIKey of 1-[2-[(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 YEIYTNALFFTPHD-GXFFEGLMSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-15(26)24-12-6-5-9-18(24)21(28)25-13-11-23(4)17-8-7-10-19(27)16(17)14-20(25)22(23,2)3/h7-8,10,18,20,27H,5-6,9,11-14H2,1-4H3/t18?,20-,23+/m1/s1.
What are the key properties of 1-[2-[(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-[2-[(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 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(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 70666291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).