3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)

C87H96N18O6 — CID 158447223

About 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)

3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol) (PubChem CID 158447223) has the molecular formula C87H96N18O6 and a molecular weight of 1489.84 g/mol. Its IUPAC name is 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol).

Molecular Properties

• Compound Name: 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)
• PubChem CID: 158447223
• Molecular Formula: C87H96N18O6
• Molecular Weight: 1489.84 g/mol
• Exact Mass: 1488.78
• IUPAC Name: 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)
• SMILES: Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(O)C4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(O)C4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(O)C4)cc2)c(c1)C/C=C\CCO3
• InChI: InChI=1S/3C29H32N6O2/c3*1-18-32-26-27(30)33-29-34-28(26)35(18)17-20-8-11-25(22(13-20)5-3-2-4-12-37-29)21-9-6-19(7-10-21)16-31-23-14-24(36)15-23/h3*2-3,6-11,13,23-24,31,36H,4-5,12,14-17H2,1H3,(H2,30,33,34)/b2*3-2+;3-2-
• InChIKey: HDNPIJHIFZJZQM-JMTBHXSISA-N
• XLogP: 11.78
• TPSA: 333.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.84
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)?

The IUPAC name of 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol) (CID 158447223) is 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol).

What is the SMILES notation for 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)?

The canonical SMILES for 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol) is Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(O)C4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(O)C4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(O)C4)cc2)c(c1)C/C=C\CCO3.

What is the InChIKey of 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)?

The InChIKey is HDNPIJHIFZJZQM-JMTBHXSISA-N. The full InChI is InChI=1S/3C29H32N6O2/c3*1-18-32-26-27(30)33-29-34-28(26)35(18)17-20-8-11-25(22(13-20)5-3-2-4-12-37-29)21-9-6-19(7-10-21)16-31-23-14-24(36)15-23/h3*2-3,6-11,13,23-24,31,36H,4-5,12,14-17H2,1H3,(H2,30,33,34)/b2*3-2+;3-2-.

What are the key properties of 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol)?

3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol) has a molecular weight of 1489.84 g/mol, XLogP of 11.78, 12 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol;bis(3-[[4-[(9E)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]cyclobutan-1-ol) is sourced from PubChem (CID 158447223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).