(4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C24H25N5O3 — CID 92576066

IUPAC(4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NC[C@@H](C2CCN(C(=O)CCc3nc(-c4ccncc4)no3)CC2)c2ccccc21
InChIInChI=1S/C24H25N5O3/c30-22(6-5-21-27-23(28-32-21)17-7-11-25-12-8-17)29-13-9-16(10-14-29)20-15-26-24(31)19-4-2-1-3-18(19)20/h1-4,7-8,11-12,16,20H,5-6,9-10,13-15H2,(H,26,31)/t20-/m0/s1
InChIKeyJHLDIYVACVIWQA-FQEVSTJZSA-N
MW431.50 g/mol
LogP2.83
Rot. Bonds5

About (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

(4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 92576066) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID92576066
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NC[C@@H](C2CCN(C(=O)CCc3nc(-c4ccncc4)no3)CC2)c2ccccc21
InChIInChI=1S/C24H25N5O3/c30-22(6-5-21-27-23(28-32-21)17-7-11-25-12-8-17)29-13-9-16(10-14-29)20-15-26-24(31)19-4-2-1-3-18(19)20/h1-4,7-8,11-12,16,20H,5-6,9-10,13-15H2,(H,26,31)/t20-/m0/s1
InChIKeyJHLDIYVACVIWQA-FQEVSTJZSA-N
XLogP2.83
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70722217
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9225619
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55890064
1-[3-(hydroxymethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110886801
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 43042917
N,N-diethyl-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazine-1-sulfonamide
CID 30341389
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9225773
1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43059204
1-(4-methylpiperidin-1-yl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 100761827
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
1-(4-phenylmethoxypiperidin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623292

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 92576066) is (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NC[C@@H](C2CCN(C(=O)CCc3nc(-c4ccncc4)no3)CC2)c2ccccc21.
What is the InChIKey of (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JHLDIYVACVIWQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-22(6-5-21-27-23(28-32-21)17-7-11-25-12-8-17)29-13-9-16(10-14-29)20-15-26-24(31)19-4-2-1-3-18(19)20/h1-4,7-8,11-12,16,20H,5-6,9-10,13-15H2,(H,26,31)/t20-/m0/s1.
What are the key properties of (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
(4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 431.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 92576066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).