dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate

C72H72Br3Cl3N6O12 — CID 158705634

About dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate

dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate (PubChem CID 158705634) has the molecular formula C72H72Br3Cl3N6O12 and a molecular weight of 1559.47 g/mol. Its IUPAC name is dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate.

Molecular Properties

• Compound Name: dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate
• PubChem CID: 158705634
• Molecular Formula: C72H72Br3Cl3N6O12
• Molecular Weight: 1559.47 g/mol
• Exact Mass: 1554.18
• IUPAC Name: dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate
• SMILES: CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(Br)c3cc(Br)cnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C(=O)OC)c3cc(Br)cnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C(=O)OC)c3cc(C(=O)OC)cnc32)CC1
• InChI: InChI=1S/C26H27ClN2O6.C24H24BrClN2O4.C22H21Br2ClN2O2/c1-4-35-26(32)29-9-7-15(8-10-29)22-19-6-5-18(27)11-16(19)12-21(25(31)34-3)20-13-17(24(30)33-2)14-28-23(20)22;1-3-32-24(30)28-8-6-14(7-9-28)21-18-5-4-17(26)10-15(18)11-20(23(29)31-2)19-12-16(25)13-27-22(19)21;1-2-29-22(28)27-7-5-13(6-8-27)20-17-4-3-16(25)9-14(17)10-19(24)18-11-15(23)12-26-21(18)20/h5-6,11-15,22H,4,7-10H2,1-3H3;4-5,10-14,21H,3,6-9H2,1-2H3;3-4,9-13,20H,2,5-8H2,1H3
• InChIKey: IIBQCASYLKFVRF-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 206.19 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.47
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate?

The IUPAC name of dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate (CID 158705634) is dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate.

What is the SMILES notation for dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate?

The canonical SMILES for dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate is CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(Br)c3cc(Br)cnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C(=O)OC)c3cc(Br)cnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C(=O)OC)c3cc(C(=O)OC)cnc32)CC1.

What is the InChIKey of dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate?

The InChIKey is IIBQCASYLKFVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6.C24H24BrClN2O4.C22H21Br2ClN2O2/c1-4-35-26(32)29-9-7-15(8-10-29)22-19-6-5-18(27)11-16(19)12-21(25(31)34-3)20-13-17(24(30)33-2)14-28-23(20)22;1-3-32-24(30)28-8-6-14(7-9-28)21-18-5-4-17(26)10-15(18)11-20(23(29)31-2)19-12-16(25)13-27-22(19)21;1-2-29-22(28)27-7-5-13(6-8-27)20-17-4-3-16(25)9-14(17)10-19(24)18-11-15(23)12-26-21(18)20/h5-6,11-15,22H,4,7-10H2,1-3H3;4-5,10-14,21H,3,6-9H2,1-2H3;3-4,9-13,20H,2,5-8H2,1H3.

What are the key properties of dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate?

dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate has a molecular weight of 1559.47 g/mol, XLogP of 16.78, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6,9-dicarboxylate;ethyl 4-(6,9-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;methyl 6-bromo-13-chloro-2-(1-ethoxycarbonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylate is sourced from PubChem (CID 158705634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).