(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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate

C74H68F3N9O7 — CID 144964351

IUPAC(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-[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)C3CC
InChIInChI=1S/C74H68F3N9O7/c1-3-61-64-38-59(27-28-67(64)82-69-65(61)47-86-68(69)39-63-62(4-2)73(90)92-48-66(63)71(86)88)93-72(89)53-21-19-49(20-22-53)42-85(70(87)52-23-25-54(26-24-52)74(75,76)77)33-13-14-34-91-60-36-50(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/h5-12,15-32,35-39,62H,3-4,13-14,33-34,40-48H2,1-2H3
InChIKeyINUYVEVSNMWTHX-UHFFFAOYSA-N
MW1252.41 g/mol
LogP13.26
Rot. Bonds25

About (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate

(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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate (PubChem CID 144964351) has the molecular formula C74H68F3N9O7 and a molecular weight of 1252.41 g/mol. Its IUPAC name is (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Name(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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
PubChem CID144964351
Molecular FormulaC74H68F3N9O7
Molecular Weight1252.41 g/mol
Exact Mass1251.52
IUPAC Name(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-[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)C3CC
InChIInChI=1S/C74H68F3N9O7/c1-3-61-64-38-59(27-28-67(64)82-69-65(61)47-86-68(69)39-63-62(4-2)73(90)92-48-66(63)71(86)88)93-72(89)53-21-19-49(20-22-53)42-85(70(87)52-23-25-54(26-24-52)74(75,76)77)33-13-14-34-91-60-36-50(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/h5-12,15-32,35-39,62H,3-4,13-14,33-34,40-48H2,1-2H3
InChIKeyINUYVEVSNMWTHX-UHFFFAOYSA-N
XLogP13.26
TPSA175.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.41
LogP ≤ 513.26
H-Bond Donors ≤ 50
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 (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The IUPAC name of (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate (CID 144964351) is (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate.
What is the SMILES notation for (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The canonical SMILES for (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-[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)C3CC.
What is the InChIKey of (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The InChIKey is INUYVEVSNMWTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68F3N9O7/c1-3-61-64-38-59(27-28-67(64)82-69-65(61)47-86-68(69)39-63-62(4-2)73(90)92-48-66(63)71(86)88)93-72(89)53-21-19-49(20-22-53)42-85(70(87)52-23-25-54(26-24-52)74(75,76)77)33-13-14-34-91-60-36-50(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/h5-12,15-32,35-39,62H,3-4,13-14,33-34,40-48H2,1-2H3.
What are the key properties of (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
(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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate has a molecular weight of 1252.41 g/mol, XLogP of 13.26, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 144964351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).