6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine

C90H104N18O3 — CID 158559421

About 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine

6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine (PubChem CID 158559421) has the molecular formula C90H104N18O3 and a molecular weight of 1485.94 g/mol. Its IUPAC name is 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine.

Molecular Properties

• Compound Name: 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine
• PubChem CID: 158559421
• Molecular Formula: C90H104N18O3
• Molecular Weight: 1485.94 g/mol
• Exact Mass: 1484.85
• IUPAC Name: 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine
• SMILES: Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C/CCCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C\CCCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)CCCCCCO3
• InChI: InChI=1S/C30H36N6O.2C30H34N6O/c3*1-20-33-27-28(31)34-30-35-29(27)36(20)19-22-12-15-26(24(17-22)7-4-2-3-5-16-37-30)23-13-10-21(11-14-23)18-32-25-8-6-9-25/h10-15,17,25,32H,2-9,16,18-19H2,1H3,(H2,31,34,35);2*2,4,10-15,17,25,32H,3,5-9,16,18-19H2,1H3,(H2,31,34,35)/b;4-2+;4-2-
• InChIKey: HQRRYIHAQLWAQV-VWYKVPRTSA-N
• XLogP: 16.26
• TPSA: 272.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1485.94
LogP ≤ 5	16.26
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]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine?

The IUPAC name of 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine (CID 158559421) is 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine.

What is the SMILES notation for 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine?

The canonical SMILES for 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine is Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C/CCCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)C/C=C\CCCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CCC4)cc2)c(c1)CCCCCCO3.

What is the InChIKey of 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine?

The InChIKey is HQRRYIHAQLWAQV-VWYKVPRTSA-N. The full InChI is InChI=1S/C30H36N6O.2C30H34N6O/c3*1-20-33-27-28(31)34-30-35-29(27)36(20)19-22-12-15-26(24(17-22)7-4-2-3-5-16-37-30)23-13-10-21(11-14-23)18-32-25-8-6-9-25/h10-15,17,25,32H,2-9,16,18-19H2,1H3,(H2,31,34,35);2*2,4,10-15,17,25,32H,3,5-9,16,18-19H2,1H3,(H2,31,34,35)/b;4-2+;4-2-.

What are the key properties of 6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine?

6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine has a molecular weight of 1485.94 g/mol, XLogP of 16.26, 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]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,19,21-heptaen-17-amine;(9Z)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine;(9E)-6-[4-[(cyclobutylamino)methyl]phenyl]-20-methyl-14-oxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,9,15,17,19,21-octaen-17-amine is sourced from PubChem (CID 158559421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).