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

C19H23N3O5 — CID 168563163

IUPACmethyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)C(=O)NC(C)(C)C3)C(=O)N(CCO)C1
InChIInChI=1S/C19H23N3O5/c1-19(2)9-11-4-5-12(8-13(11)16(24)21-19)20-15-14(18(26)27-3)10-22(6-7-23)17(15)25/h4-5,8,20,23H,6-7,9-10H2,1-3H3,(H,21,24)
InChIKeyNQXVIRXKWGNTMH-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.42
Rot. Bonds5

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

methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563163) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563163
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)C(=O)NC(C)(C)C3)C(=O)N(CCO)C1
InChIInChI=1S/C19H23N3O5/c1-19(2)9-11-4-5-12(8-13(11)16(24)21-19)20-15-14(18(26)27-3)10-22(6-7-23)17(15)25/h4-5,8,20,23H,6-7,9-10H2,1-3H3,(H,21,24)
InChIKeyNQXVIRXKWGNTMH-UHFFFAOYSA-N
XLogP0.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562567
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 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565696
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
CID 168562118
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563163) is methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3c(c2)C(=O)NC(C)(C)C3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NQXVIRXKWGNTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-19(2)9-11-4-5-12(8-13(11)16(24)21-19)20-15-14(18(26)27-3)10-22(6-7-23)17(15)25/h4-5,8,20,23H,6-7,9-10H2,1-3H3,(H,21,24).
What are the key properties of methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-7-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).