13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate

C85H85Cl4N11O12 — CID 162048668

About 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate

13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate (PubChem CID 162048668) has the molecular formula C85H85Cl4N11O12 and a molecular weight of 1594.49 g/mol. Its IUPAC name is 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
• PubChem CID: 162048668
• Molecular Formula: C85H85Cl4N11O12
• Molecular Weight: 1594.49 g/mol
• Exact Mass: 1591.51
• IUPAC Name: 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C([N+](=O)[O-])=Cc3cccnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=Cc3cc([N+](=O)[O-])cnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1.O=[N+]([O-])C1=Cc2cccnc2C(C2CCNCC2)c2ccc(Cl)cc21
• InChI: InChI=1S/2C22H22ClN3O4.C22H23ClN2O2.C19H18ClN3O2/c1-2-30-22(27)25-9-7-14(8-10-25)20-19-6-5-17(23)11-15(19)3-4-16-12-18(26(28)29)13-24-21(16)20;1-2-30-22(27)25-10-7-14(8-11-25)20-17-6-5-16(23)13-18(17)19(26(28)29)12-15-4-3-9-24-21(15)20;1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20;20-14-3-4-15-16(11-14)17(23(24)25)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h3-6,11-14,20H,2,7-10H2,1H3;3-6,9,12-14,20H,2,7-8,10-11H2,1H3;3-8,11,14-15,20H,2,9-10,12-13H2,1H3;1-4,7,10-12,18,21H,5-6,8-9H2
• InChIKey: YYGGNKZUCAALNN-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 281.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.49
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?

The IUPAC name of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate (CID 162048668) is 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate.

What is the SMILES notation for 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?

The canonical SMILES for 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C([N+](=O)[O-])=Cc3cccnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=Cc3cc([N+](=O)[O-])cnc32)CC1.CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1.O=[N+]([O-])C1=Cc2cccnc2C(C2CCNCC2)c2ccc(Cl)cc21.

What is the InChIKey of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?

The InChIKey is YYGGNKZUCAALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22ClN3O4.C22H23ClN2O2.C19H18ClN3O2/c1-2-30-22(27)25-9-7-14(8-10-25)20-19-6-5-17(23)11-15(19)3-4-16-12-18(26(28)29)13-24-21(16)20;1-2-30-22(27)25-10-7-14(8-11-25)20-17-6-5-16(23)13-18(17)19(26(28)29)12-15-4-3-9-24-21(15)20;1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20;20-14-3-4-15-16(11-14)17(23(24)25)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h3-6,11-14,20H,2,7-10H2,1H3;3-6,9,12-14,20H,2,7-8,10-11H2,1H3;3-8,11,14-15,20H,2,9-10,12-13H2,1H3;1-4,7,10-12,18,21H,5-6,8-9H2.

What are the key properties of 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?

13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate has a molecular weight of 1594.49 g/mol, XLogP of 19.12, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(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;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 162048668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).