N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C86H103N5O18 — CID 157057449

About N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 157057449) has the molecular formula C86H103N5O18 and a molecular weight of 1494.79 g/mol. Its IUPAC name is N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• PubChem CID: 157057449
• Molecular Formula: C86H103N5O18
• Molecular Weight: 1494.79 g/mol
• Exact Mass: 1493.73
• IUPAC Name: N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• SMILES: CCOC(=O)C(=O)N1CCc2cc(OC)c(OC)cc2C1C(=O)O.CCOC(=O)c1cc(C2=CCCCC2)c2n1CCc1cc(OC)c(OC)cc1-2.COc1cc2c(cc1OC)-c1c(C3=CCCCC3)cc(C(=O)N(C)C(C)(C)C)n1CC2.COc1cc2c(cc1OC)-c1c(C3=CCCCC3)cc(C(=O)O)n1CC2
• InChI: InChI=1S/C26H34N2O3.C23H27NO4.C21H23NO4.C16H19NO7/c1-26(2,3)27(4)25(29)21-15-19(17-10-8-7-9-11-17)24-20-16-23(31-6)22(30-5)14-18(20)12-13-28(21)24;1-4-28-23(25)19-13-17(15-8-6-5-7-9-15)22-18-14-21(27-3)20(26-2)12-16(18)10-11-24(19)22;1-25-18-10-14-8-9-22-17(21(23)24)11-15(13-6-4-3-5-7-13)20(22)16(14)12-19(18)26-2;1-4-24-16(21)14(18)17-6-5-9-7-11(22-2)12(23-3)8-10(9)13(17)15(19)20/h10,14-16H,7-9,11-13H2,1-6H3;8,12-14H,4-7,9-11H2,1-3H3;6,10-12H,3-5,7-9H2,1-2H3,(H,23,24);7-8,13H,4-6H2,1-3H3,(H,19,20)
• InChIKey: AAXSHBTYYUDADI-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 256.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.79
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?

The IUPAC name of N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 157057449) is N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

What is the SMILES notation for N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?

The canonical SMILES for N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)C(=O)N1CCc2cc(OC)c(OC)cc2C1C(=O)O.CCOC(=O)c1cc(C2=CCCCC2)c2n1CCc1cc(OC)c(OC)cc1-2.COc1cc2c(cc1OC)-c1c(C3=CCCCC3)cc(C(=O)N(C)C(C)(C)C)n1CC2.COc1cc2c(cc1OC)-c1c(C3=CCCCC3)cc(C(=O)O)n1CC2.

What is the InChIKey of N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?

The InChIKey is AAXSHBTYYUDADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3.C23H27NO4.C21H23NO4.C16H19NO7/c1-26(2,3)27(4)25(29)21-15-19(17-10-8-7-9-11-17)24-20-16-23(31-6)22(30-5)14-18(20)12-13-28(21)24;1-4-28-23(25)19-13-17(15-8-6-5-7-9-15)22-18-14-21(27-3)20(26-2)12-16(18)10-11-24(19)22;1-25-18-10-14-8-9-22-17(21(23)24)11-15(13-6-4-3-5-7-13)20(22)16(14)12-19(18)26-2;1-4-24-16(21)14(18)17-6-5-9-7-11(22-2)12(23-3)8-10(9)13(17)15(19)20/h10,14-16H,7-9,11-13H2,1-6H3;8,12-14H,4-7,9-11H2,1-3H3;6,10-12H,3-5,7-9H2,1-2H3,(H,23,24);7-8,13H,4-6H2,1-3H3,(H,19,20).

What are the key properties of N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?

N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 1494.79 g/mol, XLogP of 15.58, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-(cyclohexen-1-yl)-8,9-dimethoxy-N-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid;2-(2-ethoxy-2-oxoacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;ethyl 1-(cyclohexen-1-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 157057449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).