6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine

C87H98N18O3 — CID 158540609

About 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine

6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine (PubChem CID 158540609) has the molecular formula C87H98N18O3 and a molecular weight of 1443.86 g/mol. Its IUPAC name is 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine.

Molecular Properties

• Compound Name: 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine
• PubChem CID: 158540609
• Molecular Formula: C87H98N18O3
• Molecular Weight: 1443.86 g/mol
• Exact Mass: 1442.81
• IUPAC Name: 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine
• SMILES: Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C\CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)CCCCCO3
• InChI: InChI=1S/C29H34N6O.2C29H32N6O/c3*1-19-32-26-27(30)33-29-34-28(26)35(19)18-21-11-14-25(23(16-21)6-3-2-4-15-36-29)22-12-9-20(10-13-22)17-31-24-7-5-8-24/h9-14,16,24,31H,2-8,15,17-18H2,1H3,(H2,30,33,34);2*2-3,9-14,16,24,31H,4-8,15,17-18H2,1H3,(H2,30,33,34)/b;3-2+;3-2-
• InChIKey: HOLUZXZOKQWMKM-VHMCZHJXSA-N
• XLogP: 15.09
• TPSA: 272.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1443.86
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine?

The IUPAC name of 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine (CID 158540609) is 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine.

What is the SMILES notation for 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine?

The canonical SMILES for 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine is Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C\CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)CCCCCO3.

What is the InChIKey of 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine?

The InChIKey is HOLUZXZOKQWMKM-VHMCZHJXSA-N. The full InChI is InChI=1S/C29H34N6O.2C29H32N6O/c3*1-19-32-26-27(30)33-29-34-28(26)35(19)18-21-11-14-25(23(16-21)6-3-2-4-15-36-29)22-12-9-20(10-13-22)17-31-24-7-5-8-24/h9-14,16,24,31H,2-8,15,17-18H2,1H3,(H2,30,33,34);2*2-3,9-14,16,24,31H,4-8,15,17-18H2,1H3,(H2,30,33,34)/b;3-2+;3-2-.

What are the key properties of 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine?

6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine has a molecular weight of 1443.86 g/mol, XLogP of 15.09, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(cyclobutylamino)methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-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-16-amine is sourced from PubChem (CID 158540609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).