6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid

C137H162N8O20 — CID 159687165

IUPAC6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2.CC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)O)c(-c3ccccc3)n1CC2.CC1=NCCc2cc(OC(C)C)c(OC(C)C)cc21.CCOC(=O)c1cc2n(c1)CCc1cc(OC(C)C)c(OC(C)C)cc1-2.CCOC(=O)c1cc2n(c1-c1ccccc1)CCc1cc(OC(C)C)c(OC(C)C)cc1-2.COc1cc2c(cc1OC)C(C)=NCC2
InChIInChI=1S/C36H39N3O4.C27H31NO4.C25H27NO4.C21H27NO4.C16H23NO2.C12H15NO2/c1-22(2)42-33-17-25-14-15-39-32(29(25)19-34(33)43-23(3)4)18-30(35(39)24-10-6-5-7-11-24)36(41)38-27(21-40)16-26-20-37-31-13-9-8-12-28(26)31;1-6-30-27(29)22-15-23-21-16-25(32-18(4)5)24(31-17(2)3)14-20(21)12-13-28(23)26(22)19-10-8-7-9-11-19;1-15(2)29-22-12-18-10-11-26-21(19(18)14-23(22)30-16(3)4)13-20(25(27)28)24(26)17-8-6-5-7-9-17;1-6-24-21(23)16-9-18-17-11-20(26-14(4)5)19(25-13(2)3)10-15(17)7-8-22(18)12-16;1-10(2)18-15-8-13-6-7-17-12(5)14(13)9-16(15)19-11(3)4;1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h5-13,17-20,22-23,27,37,40H,14-16,21H2,1-4H3,(H,38,41);7-11,14-18H,6,12-13H2,1-5H3;5-9,12-16H,10-11H2,1-4H3,(H,27,28);9-14H,6-8H2,1-5H3;8-11H,6-7H2,1-5H3;6-7H,4-5H2,1-3H3/t27-;;;;;/m1...../s1
InChIKeyMVYFJJFWNBVPEH-YDAOLNNJSA-N
MW2240.84 g/mol
LogP28.70
Rot. Bonds35

About 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid

6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid (PubChem CID 159687165) has the molecular formula C137H162N8O20 and a molecular weight of 2240.84 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
PubChem CID159687165
Molecular FormulaC137H162N8O20
Molecular Weight2240.84 g/mol
Exact Mass2239.19
IUPAC Name6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2.CC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)O)c(-c3ccccc3)n1CC2.CC1=NCCc2cc(OC(C)C)c(OC(C)C)cc21.CCOC(=O)c1cc2n(c1)CCc1cc(OC(C)C)c(OC(C)C)cc1-2.CCOC(=O)c1cc2n(c1-c1ccccc1)CCc1cc(OC(C)C)c(OC(C)C)cc1-2.COc1cc2c(cc1OC)C(C)=NCC2
InChIInChI=1S/C36H39N3O4.C27H31NO4.C25H27NO4.C21H27NO4.C16H23NO2.C12H15NO2/c1-22(2)42-33-17-25-14-15-39-32(29(25)19-34(33)43-23(3)4)18-30(35(39)24-10-6-5-7-11-24)36(41)38-27(21-40)16-26-20-37-31-13-9-8-12-28(26)31;1-6-30-27(29)22-15-23-21-16-25(32-18(4)5)24(31-17(2)3)14-20(21)12-13-28(23)26(22)19-10-8-7-9-11-19;1-15(2)29-22-12-18-10-11-26-21(19(18)14-23(22)30-16(3)4)13-20(25(27)28)24(26)17-8-6-5-7-9-17;1-6-24-21(23)16-9-18-17-11-20(26-14(4)5)19(25-13(2)3)10-15(17)7-8-22(18)12-16;1-10(2)18-15-8-13-6-7-17-12(5)14(13)9-16(15)19-11(3)4;1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h5-13,17-20,22-23,27,37,40H,14-16,21H2,1-4H3,(H,38,41);7-11,14-18H,6,12-13H2,1-5H3;5-9,12-16H,10-11H2,1-4H3,(H,27,28);9-14H,6-8H2,1-5H3;8-11H,6-7H2,1-5H3;6-7H,4-5H2,1-3H3/t27-;;;;;/m1...../s1
InChIKeyMVYFJJFWNBVPEH-YDAOLNNJSA-N
XLogP28.70
TPSA310.22 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms165
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.84
LogP ≤ 528.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid (CID 159687165) is 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid is CC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2.CC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)O)c(-c3ccccc3)n1CC2.CC1=NCCc2cc(OC(C)C)c(OC(C)C)cc21.CCOC(=O)c1cc2n(c1)CCc1cc(OC(C)C)c(OC(C)C)cc1-2.CCOC(=O)c1cc2n(c1-c1ccccc1)CCc1cc(OC(C)C)c(OC(C)C)cc1-2.COc1cc2c(cc1OC)C(C)=NCC2.
What is the InChIKey of 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
The InChIKey is MVYFJJFWNBVPEH-YDAOLNNJSA-N. The full InChI is InChI=1S/C36H39N3O4.C27H31NO4.C25H27NO4.C21H27NO4.C16H23NO2.C12H15NO2/c1-22(2)42-33-17-25-14-15-39-32(29(25)19-34(33)43-23(3)4)18-30(35(39)24-10-6-5-7-11-24)36(41)38-27(21-40)16-26-20-37-31-13-9-8-12-28(26)31;1-6-30-27(29)22-15-23-21-16-25(32-18(4)5)24(31-17(2)3)14-20(21)12-13-28(23)26(22)19-10-8-7-9-11-19;1-15(2)29-22-12-18-10-11-26-21(19(18)14-23(22)30-16(3)4)13-20(25(27)28)24(26)17-8-6-5-7-9-17;1-6-24-21(23)16-9-18-17-11-20(26-14(4)5)19(25-13(2)3)10-15(17)7-8-22(18)12-16;1-10(2)18-15-8-13-6-7-17-12(5)14(13)9-16(15)19-11(3)4;1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h5-13,17-20,22-23,27,37,40H,14-16,21H2,1-4H3,(H,38,41);7-11,14-18H,6,12-13H2,1-5H3;5-9,12-16H,10-11H2,1-4H3,(H,27,28);9-14H,6-8H2,1-5H3;8-11H,6-7H2,1-5H3;6-7H,4-5H2,1-3H3/t27-;;;;;/m1...../s1.
What are the key properties of 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid?
6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid has a molecular weight of 2240.84 g/mol, XLogP of 28.70, 35 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline;ethyl 8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;ethyl 3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;1-methyl-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline;3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid is sourced from PubChem (CID 159687165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).