methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C18H19N3O4 — CID 168564267

IUPACmethyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc3cncc(C)c23)C(=O)N(CCO)C1
InChIInChI=1S/C18H19N3O4/c1-11-8-19-9-12-4-3-5-14(15(11)12)20-16-13(18(24)25-2)10-21(6-7-22)17(16)23/h3-5,8-9,20,22H,6-7,10H2,1-2H3
InChIKeyFNZKYAVXFAGBEJ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.22
Rot. Bonds5

About methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564267) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564267
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc3cncc(C)c23)C(=O)N(CCO)C1
InChIInChI=1S/C18H19N3O4/c1-11-8-19-9-12-4-3-5-14(15(11)12)20-16-13(18(24)25-2)10-21(6-7-22)17(16)23/h3-5,8-9,20,22H,6-7,10H2,1-2H3
InChIKeyFNZKYAVXFAGBEJ-UHFFFAOYSA-N
XLogP1.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-(1H-indazol-7-ylamino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561593
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 1-(2-hydroxyethyl)-4-[(2-methoxyquinolin-8-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563000
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168564267) is methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc3cncc(C)c23)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is FNZKYAVXFAGBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-8-19-9-12-4-3-5-14(15(11)12)20-16-13(18(24)25-2)10-21(6-7-22)17(16)23/h3-5,8-9,20,22H,6-7,10H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[(4-methylisoquinolin-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).