dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate

C70H62ClN7O19 — CID 159172041

About dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate

dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate (PubChem CID 159172041) has the molecular formula C70H62ClN7O19 and a molecular weight of 1340.75 g/mol. Its IUPAC name is dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate
• PubChem CID: 159172041
• Molecular Formula: C70H62ClN7O19
• Molecular Weight: 1340.75 g/mol
• Exact Mass: 1339.38
• IUPAC Name: dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate
• SMILES: COC(=O)c1ccc2c3c([nH]c2c1)C(c1ccc2c(c1)OCO2)N[C@@H](C(=O)OC)C3.COC(=O)c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)N(C(=O)CCl)[C@@H](C(=O)OC)C3.COC(=O)c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)N1C(=O)CN(C)C(=O)[C@H]1C3
• InChI: InChI=1S/C24H21ClN2O7.C24H21N3O6.C22H20N2O6/c1-31-23(29)13-3-5-14-15-9-17(24(30)32-2)27(20(28)10-25)22(21(15)26-16(14)7-13)12-4-6-18-19(8-12)34-11-33-18;1-26-10-20(28)27-17(23(26)29)9-15-14-5-3-13(24(30)31-2)7-16(14)25-21(15)22(27)12-4-6-18-19(8-12)33-11-32-18;1-27-21(25)12-3-5-13-14-9-16(22(26)28-2)24-19(20(14)23-15(13)7-12)11-4-6-17-18(8-11)30-10-29-17/h3-8,17,22,26H,9-11H2,1-2H3;3-8,17,22,25H,9-11H2,1-2H3;3-8,16,19,23-24H,9-10H2,1-2H3/t2*17-,22-;16-,19?/m111/s1
• InChIKey: KLUSVABUGOVMIG-WTJXOGOXSA-N
• XLogP: 7.40
• TPSA: 307.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.75
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate?

The IUPAC name of dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate (CID 159172041) is dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate.

What is the SMILES notation for dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate?

The canonical SMILES for dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate is COC(=O)c1ccc2c3c([nH]c2c1)C(c1ccc2c(c1)OCO2)N[C@@H](C(=O)OC)C3.COC(=O)c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)N(C(=O)CCl)[C@@H](C(=O)OC)C3.COC(=O)c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)N1C(=O)CN(C)C(=O)[C@H]1C3.

What is the InChIKey of dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate?

The InChIKey is KLUSVABUGOVMIG-WTJXOGOXSA-N. The full InChI is InChI=1S/C24H21ClN2O7.C24H21N3O6.C22H20N2O6/c1-31-23(29)13-3-5-14-15-9-17(24(30)32-2)27(20(28)10-25)22(21(15)26-16(14)7-13)12-4-6-18-19(8-12)34-11-33-18;1-26-10-20(28)27-17(23(26)29)9-15-14-5-3-13(24(30)31-2)7-16(14)25-21(15)22(27)12-4-6-18-19(8-12)33-11-32-18;1-27-21(25)12-3-5-13-14-9-16(22(26)28-2)24-19(20(14)23-15(13)7-12)11-4-6-17-18(8-11)30-10-29-17/h3-8,17,22,26H,9-11H2,1-2H3;3-8,17,22,25H,9-11H2,1-2H3;3-8,16,19,23-24H,9-10H2,1-2H3/t2*17-,22-;16-,19?/m111/s1.

What are the key properties of dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate?

dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate has a molecular weight of 1340.75 g/mol, XLogP of 7.40, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate is sourced from PubChem (CID 159172041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).