[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

C24H25NO3 — CID 26409527

IUPAC[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESC#Cc1cccc(C(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c1
InChIInChI=1S/C24H25NO3/c1-4-18-8-5-10-20(14-18)24(27)25-13-7-11-21(16-25)23(26)19-9-6-12-22(15-19)28-17(2)3/h1,5-6,8-10,12,14-15,17,21H,7,11,13,16H2,2-3H3/t21-/m0/s1
InChIKeyRQZBPFBGWDRCKZ-NRFANRHFSA-N
MW375.47 g/mol
LogP4.19
Rot. Bonds5

About [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 26409527) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID26409527
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESC#Cc1cccc(C(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c1
InChIInChI=1S/C24H25NO3/c1-4-18-8-5-10-20(14-18)24(27)25-13-7-11-21(16-25)23(26)19-9-6-12-22(15-19)28-17(2)3/h1,5-6,8-10,12,14-15,17,21H,7,11,13,16H2,2-3H3/t21-/m0/s1
InChIKeyRQZBPFBGWDRCKZ-NRFANRHFSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylpiperidin-3-yl)-(3-propan-2-yloxyphenyl)methanone
CID 45245966
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 95717856
[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 95717857
1,3-dimethyl-6-[(3R)-3-(3-propan-2-yloxybenzoyl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 42115571
N-ethyl-3-(3-propan-2-yloxybenzoyl)piperidine-1-carboxamide
CID 45250289
(3S)-N-ethyl-3-(3-propan-2-yloxybenzoyl)piperidine-1-carboxamide
CID 26406225
[(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 51510402
[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 24791987
ethyl 2-[[(3R)-3-(3-propan-2-yloxybenzoyl)piperidine-1-carbonyl]amino]acetate
CID 25377875
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45198049

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (CID 26409527) is [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is C#Cc1cccc(C(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c1.
What is the InChIKey of [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is RQZBPFBGWDRCKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO3/c1-4-18-8-5-10-20(14-18)24(27)25-13-7-11-21(16-25)23(26)19-9-6-12-22(15-19)28-17(2)3/h1,5-6,8-10,12,14-15,17,21H,7,11,13,16H2,2-3H3/t21-/m0/s1.
What are the key properties of [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 375.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 26409527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).