methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C18H21N3O5 — CID 168562567

IUPACmethyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)C(=O)N(C)CC3)C(=O)N(CCO)C1
InChIInChI=1S/C18H21N3O5/c1-20-6-5-11-3-4-12(9-13(11)16(20)23)19-15-14(18(25)26-2)10-21(7-8-22)17(15)24/h3-4,9,19,22H,5-8,10H2,1-2H3
InChIKeyKORRBFDGOJNUPE-UHFFFAOYSA-N
MW359.38 g/mol
LogP-0.01
Rot. Bonds5

About methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562567) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562567
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)C(=O)N(C)CC3)C(=O)N(CCO)C1
InChIInChI=1S/C18H21N3O5/c1-20-6-5-11-3-4-12(9-13(11)16(20)23)19-15-14(18(25)26-2)10-21(7-8-22)17(15)24/h3-4,9,19,22H,5-8,10H2,1-2H3
InChIKeyKORRBFDGOJNUPE-UHFFFAOYSA-N
XLogP-0.01
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788
methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563163
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561727
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562567) is methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3c(c2)C(=O)N(C)CC3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is KORRBFDGOJNUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-20-6-5-11-3-4-12(9-13(11)16(20)23)19-15-14(18(25)26-2)10-21(7-8-22)17(15)24/h3-4,9,19,22H,5-8,10H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 359.38 g/mol, XLogP of -0.01, 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-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).