[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone

C22H32N2O2 — CID 58123559

IUPAC[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc2c(c1)C[C@@H]1N(C(=O)N3CCCCC3)CC[C@@]2(C)C1(C)C
InChIInChI=1S/C22H32N2O2/c1-21(2)19-15-16-14-17(26-4)8-9-18(16)22(21,3)10-13-24(19)20(25)23-11-6-5-7-12-23/h8-9,14,19H,5-7,10-13,15H2,1-4H3/t19-,22+/m0/s1
InChIKeyKEXFMYCKWTYAJT-SIKLNZKXSA-N
MW356.51 g/mol
LogP4.22
Rot. Bonds1

About [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone

[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone (PubChem CID 58123559) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
PubChem CID58123559
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc2c(c1)C[C@@H]1N(C(=O)N3CCCCC3)CC[C@@]2(C)C1(C)C
InChIInChI=1S/C22H32N2O2/c1-21(2)19-15-16-14-17(26-4)8-9-18(16)22(21,3)10-13-24(19)20(25)23-11-6-5-7-12-23/h8-9,14,19H,5-7,10-13,15H2,1-4H3/t19-,22+/m0/s1
InChIKeyKEXFMYCKWTYAJT-SIKLNZKXSA-N
XLogP4.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

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
piperidin-1-yl-[(1S,12R)-1,6,16,16-tetramethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
CID 58124009
[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone
CID 58123493
(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
CID 58123558
ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
CID 58123916
(4-methoxycyclohexyl)-[(1S,9S)-1,13,13-trimethyl-4-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497727
(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
CID 58497726
(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375097
tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123547
1-(5-methoxy-11-oxo-10,17-diazatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)-2-piperidin-1-ylethane-1,2-dione
CID 142184639
bis((1-ethyl-4-methoxy-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl)-piperidin-1-ylmethanone);(1-ethyl-4-methoxy-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl)-pyrrolidin-1-ylmethanone;(4-methoxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-piperidin-1-ylmethanone
CID 162193028
7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065

Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone (CID 58123559) is [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone is COc1ccc2c(c1)C[C@@H]1N(C(=O)N3CCCCC3)CC[C@@]2(C)C1(C)C.
What is the InChIKey of [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
The InChIKey is KEXFMYCKWTYAJT-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-21(2)19-15-16-14-17(26-4)8-9-18(16)22(21,3)10-13-24(19)20(25)23-11-6-5-7-12-23/h8-9,14,19H,5-7,10-13,15H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone?
[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone has a molecular weight of 356.51 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58123559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).