[4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline

C104H112N16O4 — CID 157453028

About [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline

[4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline (PubChem CID 157453028) has the molecular formula C104H112N16O4 and a molecular weight of 1650.15 g/mol. Its IUPAC name is [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline.

Molecular Properties

• Compound Name: [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline
• PubChem CID: 157453028
• Molecular Formula: C104H112N16O4
• Molecular Weight: 1650.15 g/mol
• Exact Mass: 1648.91
• IUPAC Name: [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline
• SMILES: Nc1cccc(-c2nnc(-c3ccccc3)c3c2CCCCCC3)c1.Nc1cccc(-c2nnc(-c3ccccc3)nn2)c1.Nc1cccc(C2=NN=C(c3ccccc3)C3CCCCCC(OC(=O)NCc4ccccc4)C23)c1.Nc1cccc(C2NN=C(c3ccccc3)C3CCCCCC=C32)c1.O=C(NCc1ccccc1)OC1/C=C\CCCCC1
• InChI: InChI=1S/C30H32N4O2.C22H25N3.C22H23N3.C16H21NO2.C14H11N5/c31-24-16-10-15-23(19-24)29-27-25(28(33-34-29)22-13-6-2-7-14-22)17-8-3-9-18-26(27)36-30(35)32-20-21-11-4-1-5-12-21;2*23-18-12-8-11-17(15-18)22-20-14-7-2-1-6-13-19(20)21(24-25-22)16-9-4-3-5-10-16;18-16(17-13-14-9-5-4-6-10-14)19-15-11-7-2-1-3-8-12-15;15-12-8-4-7-11(9-12)14-18-16-13(17-19-14)10-5-2-1-3-6-10/h1-2,4-7,10-16,19,25-27H,3,8-9,17-18,20,31H2,(H,32,35);3-5,8-12,14-15,19,22,25H,1-2,6-7,13,23H2;3-5,8-12,15H,1-2,6-7,13-14,23H2;4-7,9-11,15H,1-3,8,12-13H2,(H,17,18);1-9H,15H2/b;;;11-7-
• InChIKey: BTACJPDYRMVYCN-UIYBYDBZSA-N
• XLogP: 21.83
• TPSA: 307.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1650.15
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline?

The IUPAC name of [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline (CID 157453028) is [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline.

What is the SMILES notation for [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline?

The canonical SMILES for [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline is Nc1cccc(-c2nnc(-c3ccccc3)c3c2CCCCCC3)c1.Nc1cccc(-c2nnc(-c3ccccc3)nn2)c1.Nc1cccc(C2=NN=C(c3ccccc3)C3CCCCCC(OC(=O)NCc4ccccc4)C23)c1.Nc1cccc(C2NN=C(c3ccccc3)C3CCCCCC=C32)c1.O=C(NCc1ccccc1)OC1/C=C\CCCCC1.

What is the InChIKey of [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline?

The InChIKey is BTACJPDYRMVYCN-UIYBYDBZSA-N. The full InChI is InChI=1S/C30H32N4O2.C22H25N3.C22H23N3.C16H21NO2.C14H11N5/c31-24-16-10-15-23(19-24)29-27-25(28(33-34-29)22-13-6-2-7-14-22)17-8-3-9-18-26(27)36-30(35)32-20-21-11-4-1-5-12-21;2*23-18-12-8-11-17(15-18)22-20-14-7-2-1-6-13-19(20)21(24-25-22)16-9-4-3-5-10-16;18-16(17-13-14-9-5-4-6-10-14)19-15-11-7-2-1-3-8-12-15;15-12-8-4-7-11(9-12)14-18-16-13(17-19-14)10-5-2-1-3-6-10/h1-2,4-7,10-16,19,25-27H,3,8-9,17-18,20,31H2,(H,32,35);3-5,8-12,14-15,19,22,25H,1-2,6-7,13,23H2;3-5,8-12,15H,1-2,6-7,13-14,23H2;4-7,9-11,15H,1-3,8,12-13H2,(H,17,18);1-9H,15H2/b;;;11-7-;.

What are the key properties of [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline?

[4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline has a molecular weight of 1650.15 g/mol, XLogP of 21.83, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline is sourced from PubChem (CID 157453028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).