[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate

C66H69N9O8 — CID 158303434

About [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate

[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate (PubChem CID 158303434) has the molecular formula C66H69N9O8 and a molecular weight of 1116.33 g/mol. Its IUPAC name is [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate
• PubChem CID: 158303434
• Molecular Formula: C66H69N9O8
• Molecular Weight: 1116.33 g/mol
• Exact Mass: 1115.53
• IUPAC Name: [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(C(=O)CCCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC
• InChI: InChI=1S/C66H69N9O8/c1-3-54-55-35-52(21-22-59(55)71-62-56(54)43-75-60(62)36-58-57(63(75)77)44-82-64(78)66(58,80)4-2)83-65(79)74-29-23-47(24-30-74)61(76)20-6-5-15-31-81-53-33-45(37-72(39-48-16-7-11-25-67-48)40-49-17-8-12-26-68-49)32-46(34-53)38-73(41-50-18-9-13-27-69-50)42-51-19-10-14-28-70-51/h7-14,16-19,21-22,25-28,32-36,47,80H,3-6,15,20,23-24,29-31,37-44H2,1-2H3/t66-/m1/s1
• InChIKey: GMTVXTFGPOTCGF-MUGUSWDASA-N
• XLogP: 10.05
• TPSA: 195.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.33
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate?

The IUPAC name of [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate (CID 158303434) is [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate.

What is the SMILES notation for [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate?

The canonical SMILES for [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(C(=O)CCCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC.

What is the InChIKey of [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate?

The InChIKey is GMTVXTFGPOTCGF-MUGUSWDASA-N. The full InChI is InChI=1S/C66H69N9O8/c1-3-54-55-35-52(21-22-59(55)71-62-56(54)43-75-60(62)36-58-57(63(75)77)44-82-64(78)66(58,80)4-2)83-65(79)74-29-23-47(24-30-74)61(76)20-6-5-15-31-81-53-33-45(37-72(39-48-16-7-11-25-67-48)40-49-17-8-12-26-68-49)32-46(34-53)38-73(41-50-18-9-13-27-69-50)42-51-19-10-14-28-70-51/h7-14,16-19,21-22,25-28,32-36,47,80H,3-6,15,20,23-24,29-31,37-44H2,1-2H3/t66-/m1/s1.

What are the key properties of [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate?

[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate has a molecular weight of 1116.33 g/mol, XLogP of 10.05, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[6-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]hexanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 158303434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).