2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid

C22H22BrN3O4 — CID 143384060

IUPAC2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nccc2cc(NC(C(=O)O)c3cccc(Br)c3)ccc12
InChIInChI=1S/C22H22BrN3O4/c1-22(2,3)30-21(29)26-19-17-8-7-16(12-13(17)9-10-24-19)25-18(20(27)28)14-5-4-6-15(23)11-14/h4-12,18,25H,1-3H3,(H,27,28)(H,24,26,29)
InChIKeyDFEWJKKPMWOXEA-UHFFFAOYSA-N
MW472.34 g/mol
LogP5.58
Rot. Bonds5

About 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid

2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid (PubChem CID 143384060) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
PubChem CID143384060
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nccc2cc(NC(C(=O)O)c3cccc(Br)c3)ccc12
InChIInChI=1S/C22H22BrN3O4/c1-22(2,3)30-21(29)26-19-17-8-7-16(12-13(17)9-10-24-19)25-18(20(27)28)14-5-4-6-15(23)11-14/h4-12,18,25H,1-3H3,(H,27,28)(H,24,26,29)
InChIKeyDFEWJKKPMWOXEA-UHFFFAOYSA-N
XLogP5.58
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid with MolForge

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Related Compounds

2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87445970
tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate
CID 142471422
2-[4-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
CID 143499523
tert-butyl N-[4-[1-(3-bromophenyl)ethylcarbamoyl]phenyl]carbamate
CID 55575237
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
tert-butyl N-(7-bromo-2-methylquinazolin-4-yl)carbamate
CID 164517252
2-(3-bromoanilino)-2-(3-hydroxyphenyl)acetic acid
CID 54890261
2-(3-bromoanilino)-2-pyridin-3-ylacetic acid
CID 54890309
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[3-[2-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]anilino]-2-oxoethoxy]phenyl]acetic acid
CID 121298395
2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
CID 60993854
tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid (CID 143384060) is 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid is CC(C)(C)OC(=O)Nc1nccc2cc(NC(C(=O)O)c3cccc(Br)c3)ccc12.
What is the InChIKey of 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
The InChIKey is DFEWJKKPMWOXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-22(2,3)30-21(29)26-19-17-8-7-16(12-13(17)9-10-24-19)25-18(20(27)28)14-5-4-6-15(23)11-14/h4-12,18,25H,1-3H3,(H,27,28)(H,24,26,29).
What are the key properties of 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid?
2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid has a molecular weight of 472.34 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid is sourced from PubChem (CID 143384060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).