(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate

C74H68F3N9O8 — CID 123687566

IUPAC(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)c5ccc(C(F)(F)F)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C74H68F3N9O8/c1-3-61-62-38-59(27-28-66(62)82-68-63(61)47-86-67(68)39-65-64(70(86)88)48-93-72(90)73(65,91)4-2)94-71(89)53-21-19-49(20-22-53)42-85(69(87)52-23-25-54(26-24-52)74(75,76)77)33-13-14-34-92-60-36-50(40-83(43-55-15-5-9-29-78-55)44-56-16-6-10-30-79-56)35-51(37-60)41-84(45-57-17-7-11-31-80-57)46-58-18-8-12-32-81-58/h5-12,15-32,35-39,91H,3-4,13-14,33-34,40-48H2,1-2H3
InChIKeyKBHYJJCWBQSMGX-UHFFFAOYSA-N
MW1268.41 g/mol
LogP12.37
Rot. Bonds25

About (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate

(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate (PubChem CID 123687566) has the molecular formula C74H68F3N9O8 and a molecular weight of 1268.41 g/mol. Its IUPAC name is (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Name(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
PubChem CID123687566
Molecular FormulaC74H68F3N9O8
Molecular Weight1268.41 g/mol
Exact Mass1267.51
IUPAC Name(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)c5ccc(C(F)(F)F)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C74H68F3N9O8/c1-3-61-62-38-59(27-28-66(62)82-68-63(61)47-86-67(68)39-65-64(70(86)88)48-93-72(90)73(65,91)4-2)94-71(89)53-21-19-49(20-22-53)42-85(69(87)52-23-25-54(26-24-52)74(75,76)77)33-13-14-34-92-60-36-50(40-83(43-55-15-5-9-29-78-55)44-56-16-6-10-30-79-56)35-51(37-60)41-84(45-57-17-7-11-31-80-57)46-58-18-8-12-32-81-58/h5-12,15-32,35-39,91H,3-4,13-14,33-34,40-48H2,1-2H3
InChIKeyKBHYJJCWBQSMGX-UHFFFAOYSA-N
XLogP12.37
TPSA195.30 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.41
LogP ≤ 512.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate with MolForge

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Related Compounds

[(19S)-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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(thiophene-2-carbonyl)amino]methyl]benzoate
CID 118528666
(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
CID 123192736
(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane
CID 144964400
[(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
(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) N-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate
CID 123876496
[(19S)-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] N-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate
CID 144964342
[(19S)-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] N-(2-hydroxyethyl)-N-methylcarbamate
CID 134572510
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-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)-heptaene-14,18-dione
CID 11133259
(19S)-10,19-diethyl-19-hydroxy-7-phosphanyloxy-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)-heptaene-14,18-dione
CID 155483007
hexadecyl 2-[2-[[(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]oxy]-2-oxoethoxy]acetate
CID 86297908
4-[(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)oxysulfanyl]benzoic acid
CID 126639829
1-chloroethyl (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) carbonate
CID 123339502

Frequently Asked Questions

What is the IUPAC name of (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The IUPAC name of (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate (CID 123687566) is (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate.
What is the SMILES notation for (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The canonical SMILES for (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)c5ccc(C(F)(F)F)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.
What is the InChIKey of (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The InChIKey is KBHYJJCWBQSMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68F3N9O8/c1-3-61-62-38-59(27-28-66(62)82-68-63(61)47-86-67(68)39-65-64(70(86)88)48-93-72(90)73(65,91)4-2)94-71(89)53-21-19-49(20-22-53)42-85(69(87)52-23-25-54(26-24-52)74(75,76)77)33-13-14-34-92-60-36-50(40-83(43-55-15-5-9-29-78-55)44-56-16-6-10-30-79-56)35-51(37-60)41-84(45-57-17-7-11-31-80-57)46-58-18-8-12-32-81-58/h5-12,15-32,35-39,91H,3-4,13-14,33-34,40-48H2,1-2H3.
What are the key properties of (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
(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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate has a molecular weight of 1268.41 g/mol, XLogP of 12.37, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 123687566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).