5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one

C65H68N12O17 — CID 159809859

IUPAC5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one
SMILESCNc1cc2c(OCC3CCC(=O)N3)nccc2cc1OC(N)=O.COc1cc2c(OCC3CCC(=O)N3)nccc2cc1C(=O)CO.COc1cc2c(OCC3CCC(=O)N3)nccc2cc1OC(N)=O.O=C1Cc2cc3c(OCC4CCC(=O)N4)nccc3cc2N1
InChIInChI=1S/C17H18N2O5.C16H18N4O4.C16H17N3O5.C16H15N3O3/c1-23-15-7-12-10(6-13(15)14(21)8-20)4-5-18-17(12)24-9-11-2-3-16(22)19-11;1-18-12-7-11-9(6-13(12)24-16(17)22)4-5-19-15(11)23-8-10-2-3-14(21)20-10;1-22-12-7-11-9(6-13(12)24-16(17)21)4-5-18-15(11)23-8-10-2-3-14(20)19-10;20-14-2-1-11(18-14)8-22-16-12-5-10-7-15(21)19-13(10)6-9(12)3-4-17-16/h4-7,11,20H,2-3,8-9H2,1H3,(H,19,22);4-7,10,18H,2-3,8H2,1H3,(H2,17,22)(H,20,21);4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20);3-6,11H,1-2,7-8H2,(H,18,20)(H,19,21)
InChIKeyNKWOVCSUHOBRLD-UHFFFAOYSA-N
MW1289.33 g/mol
LogP5.21
Rot. Bonds19

About 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one

5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one (PubChem CID 159809859) has the molecular formula C65H68N12O17 and a molecular weight of 1289.33 g/mol. Its IUPAC name is 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one.

Molecular Properties

Compound Name5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one
PubChem CID159809859
Molecular FormulaC65H68N12O17
Molecular Weight1289.33 g/mol
Exact Mass1288.48
IUPAC Name5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one
SMILESCNc1cc2c(OCC3CCC(=O)N3)nccc2cc1OC(N)=O.COc1cc2c(OCC3CCC(=O)N3)nccc2cc1C(=O)CO.COc1cc2c(OCC3CCC(=O)N3)nccc2cc1OC(N)=O.O=C1Cc2cc3c(OCC4CCC(=O)N4)nccc3cc2N1
InChIInChI=1S/C17H18N2O5.C16H18N4O4.C16H17N3O5.C16H15N3O3/c1-23-15-7-12-10(6-13(15)14(21)8-20)4-5-18-17(12)24-9-11-2-3-16(22)19-11;1-18-12-7-11-9(6-13(12)24-16(17)22)4-5-19-15(11)23-8-10-2-3-14(21)20-10;1-22-12-7-11-9(6-13(12)24-16(17)21)4-5-18-15(11)23-8-10-2-3-14(20)19-10;20-14-2-1-11(18-14)8-22-16-12-5-10-7-15(21)19-13(10)6-9(12)3-4-17-16/h4-7,11,20H,2-3,8-9H2,1H3,(H,19,22);4-7,10,18H,2-3,8H2,1H3,(H2,17,22)(H,20,21);4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20);3-6,11H,1-2,7-8H2,(H,18,20)(H,19,21)
InChIKeyNKWOVCSUHOBRLD-UHFFFAOYSA-N
XLogP5.21
TPSA406.41 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001289.33
LogP ≤ 55.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one?
The IUPAC name of 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one (CID 159809859) is 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one.
What is the SMILES notation for 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one?
The canonical SMILES for 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one is CNc1cc2c(OCC3CCC(=O)N3)nccc2cc1OC(N)=O.COc1cc2c(OCC3CCC(=O)N3)nccc2cc1C(=O)CO.COc1cc2c(OCC3CCC(=O)N3)nccc2cc1OC(N)=O.O=C1Cc2cc3c(OCC4CCC(=O)N4)nccc3cc2N1.
What is the InChIKey of 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one?
The InChIKey is NKWOVCSUHOBRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5.C16H18N4O4.C16H17N3O5.C16H15N3O3/c1-23-15-7-12-10(6-13(15)14(21)8-20)4-5-18-17(12)24-9-11-2-3-16(22)19-11;1-18-12-7-11-9(6-13(12)24-16(17)22)4-5-19-15(11)23-8-10-2-3-14(21)20-10;1-22-12-7-11-9(6-13(12)24-16(17)21)4-5-18-15(11)23-8-10-2-3-14(20)19-10;20-14-2-1-11(18-14)8-22-16-12-5-10-7-15(21)19-13(10)6-9(12)3-4-17-16/h4-7,11,20H,2-3,8-9H2,1H3,(H,19,22);4-7,10,18H,2-3,8H2,1H3,(H2,17,22)(H,20,21);4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20);3-6,11H,1-2,7-8H2,(H,18,20)(H,19,21).
What are the key properties of 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one?
5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one has a molecular weight of 1289.33 g/mol, XLogP of 5.21, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-hydroxyacetyl)-7-methoxyisoquinolin-1-yl]oxymethyl]pyrrolidin-2-one;[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;[7-(methylamino)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl] carbamate;5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydropyrrolo[2,3-g]isoquinolin-2-one is sourced from PubChem (CID 159809859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).