[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone

C21H26N2O2 — CID 71465975

IUPAC[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(C#CC2(O)CC3CCC(C2)N3C(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N2O2/c1-16-5-4-6-17(13-16)9-10-21(25)14-18-7-8-19(15-21)23(18)20(24)22-11-2-3-12-22/h4-6,13,18-19,25H,2-3,7-8,11-12,14-15H2,1H3
InChIKeyPQRWCXAMINLTBX-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.92
Rot. Bonds

About [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone

[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone (PubChem CID 71465975) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone
PubChem CID71465975
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(C#CC2(O)CC3CCC(C2)N3C(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N2O2/c1-16-5-4-6-17(13-16)9-10-21(25)14-18-7-8-19(15-21)23(18)20(24)22-11-2-3-12-22/h4-6,13,18-19,25H,2-3,7-8,11-12,14-15H2,1H3
InChIKeyPQRWCXAMINLTBX-UHFFFAOYSA-N
XLogP2.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide
CID 72546040
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 72546751
methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 72546275
N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide
CID 90747564
methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 142673580
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 69316749
methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 72546514
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 86597286
(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
CID 67123077

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone (CID 71465975) is [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone is Cc1cccc(C#CC2(O)CC3CCC(C2)N3C(=O)N2CCCC2)c1.
What is the InChIKey of [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PQRWCXAMINLTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-5-4-6-17(13-16)9-10-21(25)14-18-7-8-19(15-21)23(18)20(24)22-11-2-3-12-22/h4-6,13,18-19,25H,2-3,7-8,11-12,14-15H2,1H3.
What are the key properties of [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone?
[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 338.45 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71465975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).