ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate

C44H42Cl2N6O6 — CID 158708154

About ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate

ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate (PubChem CID 158708154) has the molecular formula C44H42Cl2N6O6 and a molecular weight of 821.76 g/mol. Its IUPAC name is ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate
• PubChem CID: 158708154
• Molecular Formula: C44H42Cl2N6O6
• Molecular Weight: 821.76 g/mol
• Exact Mass: 820.25
• IUPAC Name: ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3C=Cc3cc(N)cnc32)CC1.CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3C=Cc3cc([N+](=O)[O-])cnc32)CC1
• InChI: InChI=1S/C22H20ClN3O4.C22H22ClN3O2/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;1-2-28-22(27)26-9-7-14(8-10-26)20-19-6-5-17(23)11-15(19)3-4-16-12-18(24)13-25-21(16)20/h3-6,11-13H,2,7-10H2,1H3;3-6,11-13H,2,7-10,24H2,1H3
• InChIKey: IIJPCEUGWQNANR-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 154.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.76
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate?

The IUPAC name of ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate (CID 158708154) is ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate.

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

The canonical SMILES for ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3C=Cc3cc(N)cnc32)CC1.CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3C=Cc3cc([N+](=O)[O-])cnc32)CC1.

What is the InChIKey of ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate?

The InChIKey is IIJPCEUGWQNANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4.C22H22ClN3O2/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;1-2-28-22(27)26-9-7-14(8-10-26)20-19-6-5-17(23)11-15(19)3-4-16-12-18(24)13-25-21(16)20/h3-6,11-13H,2,7-10H2,1H3;3-6,11-13H,2,7-10,24H2,1H3.

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

ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate has a molecular weight of 821.76 g/mol, XLogP of 10.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)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-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 158708154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).