[(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate

C72H80N10O8 — CID 118528663

IUPAC[(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate
SMILESCCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(CC)OC(=O)CCCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C72H80N10O8/c1-3-60-61-41-58(89-71(86)81-35-27-57(28-36-81)80-33-17-7-18-34-80)25-26-65(61)77-68-62(60)49-82-66(68)42-64-63(69(82)84)50-88-70(85)72(64,4-2)90-67(83)24-8-5-6-19-37-87-59-39-51(43-78(45-53-20-9-13-29-73-53)46-54-21-10-14-30-74-54)38-52(40-59)44-79(47-55-22-11-15-31-75-55)48-56-23-12-16-32-76-56/h9-16,20-23,25-26,29-32,38-42,57H,3-8,17-19,24,27-28,33-37,43-50H2,1-2H3/t72-/m1/s1
InChIKeyLLYHKIVRCLCKKJ-FFBLMESFSA-N
MW1213.49 g/mol
LogP11.66
Rot. Bonds25

About [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate

[(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 118528663) has the molecular formula C72H80N10O8 and a molecular weight of 1213.49 g/mol. Its IUPAC name is [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID118528663
Molecular FormulaC72H80N10O8
Molecular Weight1213.49 g/mol
Exact Mass1212.62
IUPAC Name[(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate
SMILESCCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(CC)OC(=O)CCCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C72H80N10O8/c1-3-60-61-41-58(89-71(86)81-35-27-57(28-36-81)80-33-17-7-18-34-80)25-26-65(61)77-68-62(60)49-82-66(68)42-64-63(69(82)84)50-88-70(85)72(64,4-2)90-67(83)24-8-5-6-19-37-87-59-39-51(43-78(45-53-20-9-13-29-73-53)46-54-21-10-14-30-74-54)38-52(40-59)44-79(47-55-22-11-15-31-75-55)48-56-23-12-16-32-76-56/h9-16,20-23,25-26,29-32,38-42,57H,3-8,17-19,24,27-28,33-37,43-50H2,1-2H3/t72-/m1/s1
InChIKeyLLYHKIVRCLCKKJ-FFBLMESFSA-N
XLogP11.66
TPSA187.54 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.49
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate (CID 118528663) is [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(CC)OC(=O)CCCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is LLYHKIVRCLCKKJ-FFBLMESFSA-N. The full InChI is InChI=1S/C72H80N10O8/c1-3-60-61-41-58(89-71(86)81-35-27-57(28-36-81)80-33-17-7-18-34-80)25-26-65(61)77-68-62(60)49-82-66(68)42-64-63(69(82)84)50-88-70(85)72(64,4-2)90-67(83)24-8-5-6-19-37-87-59-39-51(43-78(45-53-20-9-13-29-73-53)46-54-21-10-14-30-74-54)38-52(40-59)44-79(47-55-22-11-15-31-75-55)48-56-23-12-16-32-76-56/h9-16,20-23,25-26,29-32,38-42,57H,3-8,17-19,24,27-28,33-37,43-50H2,1-2H3/t72-/m1/s1.
What are the key properties of [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate?
[(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 1213.49 g/mol, XLogP of 11.66, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(19R)-19-[7-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]heptanoyloxy]-10,19-diethyl-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-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 118528663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).