2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid

C22H22N4O5 — CID 155478823

IUPAC2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
SMILESCc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C(=O)O)cc2c1
InChIInChI=1S/C22H22N4O5/c1-12-5-6-23-10-15(12)13-7-14-9-18(26-19(27)20(28)29)24-11-16(14)17(8-13)25-21(30)31-22(2,3)4/h5-11H,1-4H3,(H,25,30)(H,28,29)(H,24,26,27)
InChIKeyUQQMLCFULUMPMV-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.98
Rot. Bonds3

About 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid

2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid (PubChem CID 155478823) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
PubChem CID155478823
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
SMILESCc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C(=O)O)cc2c1
InChIInChI=1S/C22H22N4O5/c1-12-5-6-23-10-15(12)13-7-14-9-18(26-19(27)20(28)29)24-11-16(14)17(8-13)25-21(30)31-22(2,3)4/h5-11H,1-4H3,(H,25,30)(H,28,29)(H,24,26,27)
InChIKeyUQQMLCFULUMPMV-UHFFFAOYSA-N
XLogP3.98
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid with MolForge

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Related Compounds

tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342528
tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921338
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 155478479
tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 135343036
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-pyridin-3-yloxamide
CID 155477961
4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135342974
tert-butyl N-[3-[[(1S,2S)-2-ethyl-3-methylcyclopropanecarbonyl]amino]-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921398
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 155478600
tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921392
ethyl (1S,2R,3S)-2-[(dimethylamino)methyl]-3-[[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]carbamoyl]cyclopropane-1-carboxylate
CID 140921271

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid (CID 155478823) is 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid is Cc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C(=O)O)cc2c1.
What is the InChIKey of 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid?
The InChIKey is UQQMLCFULUMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-12-5-6-23-10-15(12)13-7-14-9-18(26-19(27)20(28)29)24-11-16(14)17(8-13)25-21(30)31-22(2,3)4/h5-11H,1-4H3,(H,25,30)(H,28,29)(H,24,26,27).
What are the key properties of 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid?
2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid has a molecular weight of 422.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 155478823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).