1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone

C23H32N2O2 — CID 154380759

IUPAC1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@]1(C)CCN(C(=O)N3CCCCC3)[C@@H](C2)C1(C)C
InChIInChI=1S/C23H32N2O2/c1-16(26)17-8-9-18-15-20-22(2,3)23(4,19(18)14-17)10-13-25(20)21(27)24-11-6-5-7-12-24/h8-9,14,20H,5-7,10-13,15H2,1-4H3/t20-,23+/m0/s1
InChIKeyZMLOMOIOASVRQA-NZQKXSOJSA-N
MW368.52 g/mol
LogP4.41
Rot. Bonds1

About 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone

1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone (PubChem CID 154380759) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
PubChem CID154380759
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@]1(C)CCN(C(=O)N3CCCCC3)[C@@H](C2)C1(C)C
InChIInChI=1S/C23H32N2O2/c1-16(26)17-8-9-18-15-20-22(2,3)23(4,19(18)14-17)10-13-25(20)21(27)24-11-6-5-7-12-24/h8-9,14,20H,5-7,10-13,15H2,1-4H3/t20-,23+/m0/s1
InChIKeyZMLOMOIOASVRQA-NZQKXSOJSA-N
XLogP4.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
The IUPAC name of 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone (CID 154380759) is 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone.
What is the SMILES notation for 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
The canonical SMILES for 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@]1(C)CCN(C(=O)N3CCCCC3)[C@@H](C2)C1(C)C.
What is the InChIKey of 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
The InChIKey is ZMLOMOIOASVRQA-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-16(26)17-8-9-18-15-20-22(2,3)23(4,19(18)14-17)10-13-25(20)21(27)24-11-6-5-7-12-24/h8-9,14,20H,5-7,10-13,15H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone?
1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone has a molecular weight of 368.52 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone is sourced from PubChem (CID 154380759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).