3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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

C87H91N19O5 — CID 158313247

About 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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

3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 158313247) has the molecular formula C87H91N19O5 and a molecular weight of 1482.81 g/mol. Its IUPAC name is 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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: 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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: 158313247
• Molecular Formula: C87H91N19O5
• Molecular Weight: 1482.81 g/mol
• Exact Mass: 1481.75
• IUPAC Name: 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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(C(=O)NC4CCC4)cc2)c(c1)C/C=C\CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4C5CC4C5)cc2)c(c1)C/C=C\CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2cccc(C(=O)NC4CNC4)c2)c(c1)C/C=C\CCO3
• InChI: InChI=1S/C30H32N6O.C29H30N6O2.C28H29N7O2/c1-18-33-27-28(31)34-30-35-29(27)36(18)17-20-8-11-25(22(13-20)5-3-2-4-12-37-30)21-9-6-19(7-10-21)16-32-26-23-14-24(26)15-23;1-18-31-25-26(30)33-29-34-27(25)35(18)17-19-9-14-24(22(16-19)6-3-2-4-15-37-29)20-10-12-21(13-11-20)28(36)32-23-7-5-8-23;1-17-31-24-25(29)33-28-34-26(24)35(17)16-18-9-10-23(19(12-18)6-3-2-4-11-37-28)20-7-5-8-21(13-20)27(36)32-22-14-30-15-22/h2-3,6-11,13,23-24,26,32H,4-5,12,14-17H2,1H3,(H2,31,34,35);2-3,9-14,16,23H,4-8,15,17H2,1H3,(H,32,36)(H2,30,33,34);2-3,5,7-10,12-13,22,30H,4,6,11,14-16H2,1H3,(H,32,36)(H2,29,33,34)/b3*3-2-
• InChIKey: GNYAIPRGCLYWOP-LJEMQVSUSA-N
• XLogP: 12.42
• TPSA: 318.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.81
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 158313247) is 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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(C(=O)NC4CCC4)cc2)c(c1)C/C=C\CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4C5CC4C5)cc2)c(c1)C/C=C\CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2cccc(C(=O)NC4CNC4)c2)c(c1)C/C=C\CCO3.

What is the InChIKey of 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 GNYAIPRGCLYWOP-LJEMQVSUSA-N. The full InChI is InChI=1S/C30H32N6O.C29H30N6O2.C28H29N7O2/c1-18-33-27-28(31)34-30-35-29(27)36(18)17-20-8-11-25(22(13-20)5-3-2-4-12-37-30)21-9-6-19(7-10-21)16-32-26-23-14-24(26)15-23;1-18-31-25-26(30)33-29-34-27(25)35(18)17-19-9-14-24(22(16-19)6-3-2-4-15-37-29)20-10-12-21(13-11-20)28(36)32-23-7-5-8-23;1-17-31-24-25(29)33-28-34-26(24)35(17)16-18-9-10-23(19(12-18)6-3-2-4-11-37-28)20-7-5-8-21(13-20)27(36)32-22-14-30-15-22/h2-3,6-11,13,23-24,26,32H,4-5,12,14-17H2,1H3,(H2,31,34,35);2-3,9-14,16,23H,4-8,15,17H2,1H3,(H,32,36)(H2,30,33,34);2-3,5,7-10,12-13,22,30H,4,6,11,14-16H2,1H3,(H,32,36)(H2,29,33,34)/b3*3-2-.

What are the key properties of 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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?

3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 1482.81 g/mol, XLogP of 12.42, 10 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]-N-(azetidin-3-yl)benzamide;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]-N-cyclobutylbenzamide;(9Z)-6-[4-[(2-bicyclo[1.1.1]pentanylamino)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 158313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).