[(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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate

C61H62N8O7 — CID 118528655

IUPAC[(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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate
SMILESCCc1c2c(nc3ccc(OC(=O)CCCCCCOc4cc(CN(Cc5ccccn5)Cc5ccccn5)cc(CN(Cc5ccccn5)Cc5ccccn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC
InChIInChI=1S/C61H62N8O7/c1-3-50-51-32-48(22-23-55(51)66-58-52(50)40-69-56(58)33-54-53(59(69)71)41-75-60(72)61(54,73)4-2)76-57(70)21-7-5-6-16-28-74-49-30-42(34-67(36-44-17-8-12-24-62-44)37-45-18-9-13-25-63-45)29-43(31-49)35-68(38-46-19-10-14-26-64-46)39-47-20-11-15-27-65-47/h8-15,17-20,22-27,29-33,73H,3-7,16,21,28,34-41H2,1-2H3/t61-/m1/s1
InChIKeyDFYWUCDUOXBBEC-QRXDBQBNSA-N
MW1019.22 g/mol
LogP9.56
Rot. Bonds23

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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate

[(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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate (PubChem CID 118528655) has the molecular formula C61H62N8O7 and a molecular weight of 1019.22 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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate.

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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate
PubChem CID118528655
Molecular FormulaC61H62N8O7
Molecular Weight1019.22 g/mol
Exact Mass1018.47
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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate
SMILESCCc1c2c(nc3ccc(OC(=O)CCCCCCOc4cc(CN(Cc5ccccn5)Cc5ccccn5)cc(CN(Cc5ccccn5)Cc5ccccn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC
InChIInChI=1S/C61H62N8O7/c1-3-50-51-32-48(22-23-55(51)66-58-52(50)40-69-56(58)33-54-53(59(69)71)41-75-60(72)61(54,73)4-2)76-57(70)21-7-5-6-16-28-74-49-30-42(34-67(36-44-17-8-12-24-62-44)37-45-18-9-13-25-63-45)29-43(31-49)35-68(38-46-19-10-14-26-64-46)39-47-20-11-15-27-65-47/h8-15,17-20,22-27,29-33,73H,3-7,16,21,28,34-41H2,1-2H3/t61-/m1/s1
InChIKeyDFYWUCDUOXBBEC-QRXDBQBNSA-N
XLogP9.56
TPSA174.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.22
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate with MolForge

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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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate?
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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate (CID 118528655) 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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate.
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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate?
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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate is CCc1c2c(nc3ccc(OC(=O)CCCCCCOc4cc(CN(Cc5ccccn5)Cc5ccccn5)cc(CN(Cc5ccccn5)Cc5ccccn5)c4)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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate?
The InChIKey is DFYWUCDUOXBBEC-QRXDBQBNSA-N. The full InChI is InChI=1S/C61H62N8O7/c1-3-50-51-32-48(22-23-55(51)66-58-52(50)40-69-56(58)33-54-53(59(69)71)41-75-60(72)61(54,73)4-2)76-57(70)21-7-5-6-16-28-74-49-30-42(34-67(36-44-17-8-12-24-62-44)37-45-18-9-13-25-63-45)29-43(31-49)35-68(38-46-19-10-14-26-64-46)39-47-20-11-15-27-65-47/h8-15,17-20,22-27,29-33,73H,3-7,16,21,28,34-41H2,1-2H3/t61-/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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate?
[(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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate has a molecular weight of 1019.22 g/mol, XLogP of 9.56, 23 rotatable bonds, 1 hydrogen bond donors, and 15 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] 7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoate is sourced from PubChem (CID 118528655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).