[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

C24H23N3O4 — CID 22175566

IUPAC[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(-c3cnco3)ccc2c1=O
InChIInChI=1S/C24H23N3O4/c1-15(2)13-27-20(11-26-24(29)30)22(16-6-4-3-5-7-16)19-10-17(21-12-25-14-31-21)8-9-18(19)23(27)28/h3-10,12,14-15,26H,11,13H2,1-2H3,(H,29,30)
InChIKeyPMYAHBXAUMDTMV-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.75
Rot. Bonds6

About [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (PubChem CID 22175566) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
PubChem CID22175566
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(-c3cnco3)ccc2c1=O
InChIInChI=1S/C24H23N3O4/c1-15(2)13-27-20(11-26-24(29)30)22(16-6-4-3-5-7-16)19-10-17(21-12-25-14-31-21)8-9-18(19)23(27)28/h3-10,12,14-15,26H,11,13H2,1-2H3,(H,29,30)
InChIKeyPMYAHBXAUMDTMV-UHFFFAOYSA-N
XLogP4.75
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4r)-1-(3,3-Dimethylbutanoyl)-4-Hydroxy-N-[4-(1,3-Oxazol-5-Yl)benzyl]-L-Prolinamide
CID 77232223
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-oxazol-5-ylphenyl)ethane-1,2-dione
CID 45272998
N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269650
(2s,4r)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 71819706
Methyl 4-[5-(1-naphthyl)-1,3-oxazol-2-yl]benzoate
CID 1212564
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
CID 56601540
4-(1,3-oxazol-5-yl)-N-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]benzamide
CID 58965387
tert-butyl (3R,4S)-4-[cyclopropyl-[4-(1,3-oxazol-5-yl)benzoyl]amino]-3-fluoropiperidine-1-carboxylate
CID 73291736
4-[Cyclopropyl-(4-oxazol-5-yl-benzoyl)-amino]-piperidine-1-carboxylic acid 1-methyl-cyclopropyl ester
CID 73387916
4-[Cyclopropyl-(4-oxazol-5-yl-benzoyl)-amino]-3-methyl-piperidine-1-carboxylic acid tert-butyl ester
CID 73388221
4-[Cyclopropyl-(4-oxazol-5-yl-benzoyl)-amino]-piperidine-1-carboxylic acid isopropenyl ester
CID 73388222
Ethyl 4-[cyclopropyl-[4-(1,3-oxazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 89995559

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The IUPAC name of [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (CID 22175566) is [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is CC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(-c3cnco3)ccc2c1=O.
What is the InChIKey of [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The InChIKey is PMYAHBXAUMDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15(2)13-27-20(11-26-24(29)30)22(16-6-4-3-5-7-16)19-10-17(21-12-25-14-31-21)8-9-18(19)23(27)28/h3-10,12,14-15,26H,11,13H2,1-2H3,(H,29,30).
What are the key properties of [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid has a molecular weight of 417.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 22175566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).