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]butan-1-one

C25H36N2O3 — CID 58497766

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]butan-1-one
SMILESCCCC(=O)N1CCCCC1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C
InChIInChI=1S/C25H36N2O3/c1-5-9-22(29)26-14-7-6-11-19(26)23(30)27-15-13-25(4)18-10-8-12-20(28)17(18)16-21(27)24(25,2)3/h8,10,12,19,21,28H,5-7,9,11,13-16H2,1-4H3/t19?,21-,25+/m1/s1
InChIKeyIRGFZOISHZVQAW-RLOJFFRMSA-N
MW412.57 g/mol
LogP4.01
Rot. Bonds3

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]butan-1-one

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]butan-1-one (PubChem CID 58497766) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 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]butan-1-one.

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]butan-1-one
PubChem CID58497766
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
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]butan-1-one
SMILESCCCC(=O)N1CCCCC1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C
InChIInChI=1S/C25H36N2O3/c1-5-9-22(29)26-14-7-6-11-19(26)23(30)27-15-13-25(4)18-10-8-12-20(28)17(18)16-21(27)24(25,2)3/h8,10,12,19,21,28H,5-7,9,11,13-16H2,1-4H3/t19?,21-,25+/m1/s1
InChIKeyIRGFZOISHZVQAW-RLOJFFRMSA-N
XLogP4.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.01
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]butan-1-one with MolForge

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Related Compounds

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
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpyrrolidin-3-yl)methanone
CID 58497878
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666249
1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one
CID 70666255
(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58123500
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate
CID 143893050
[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374976
N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
CID 70666522
[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone
CID 58375165
(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494030

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]butan-1-one?
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]butan-1-one (CID 58497766) 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]butan-1-one.
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]butan-1-one?
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]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is IRGFZOISHZVQAW-RLOJFFRMSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-5-9-22(29)26-14-7-6-11-19(26)23(30)27-15-13-25(4)18-10-8-12-20(28)17(18)16-21(27)24(25,2)3/h8,10,12,19,21,28H,5-7,9,11,13-16H2,1-4H3/t19?,21-,25+/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]butan-1-one?
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]butan-1-one has a molecular weight of 412.57 g/mol, XLogP of 4.01, 3 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]butan-1-one is sourced from PubChem (CID 58497766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).