ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate

C62H56F6N8O14 — CID 87681410

IUPACethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc(NC(=O)C(F)(F)F)c(OC)c3)nc(NC(=O)c3cccc(OCCCCCCCCOc4cccc(C(=O)Nc5nc(C(=O)c6ccc(NC(=O)C(F)(F)F)c(OC)c6)n6ccc(C(=O)OCC)cc56)c4)c3)c2c1
InChIInChI=1S/C62H56F6N8O14/c1-5-87-57(81)39-23-25-75-45(31-39)51(71-53(75)49(77)35-19-21-43(47(33-35)85-3)69-59(83)61(63,64)65)73-55(79)37-15-13-17-41(29-37)89-27-11-9-7-8-10-12-28-90-42-18-14-16-38(30-42)56(80)74-52-46-32-40(58(82)88-6-2)24-26-76(46)54(72-52)50(78)36-20-22-44(48(34-36)86-4)70-60(84)62(66,67)68/h13-26,29-34H,5-12,27-28H2,1-4H3,(H,69,83)(H,70,84)(H,73,79)(H,74,80)
InChIKeyQMODJKNDADJMMK-UHFFFAOYSA-N
MW1251.16 g/mol
LogP11.12
Rot. Bonds27

About ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate

ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate (PubChem CID 87681410) has the molecular formula C62H56F6N8O14 and a molecular weight of 1251.16 g/mol. Its IUPAC name is ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate
PubChem CID87681410
Molecular FormulaC62H56F6N8O14
Molecular Weight1251.16 g/mol
Exact Mass1250.38
IUPAC Nameethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc(NC(=O)C(F)(F)F)c(OC)c3)nc(NC(=O)c3cccc(OCCCCCCCCOc4cccc(C(=O)Nc5nc(C(=O)c6ccc(NC(=O)C(F)(F)F)c(OC)c6)n6ccc(C(=O)OCC)cc56)c4)c3)c2c1
InChIInChI=1S/C62H56F6N8O14/c1-5-87-57(81)39-23-25-75-45(31-39)51(71-53(75)49(77)35-19-21-43(47(33-35)85-3)69-59(83)61(63,64)65)73-55(79)37-15-13-17-41(29-37)89-27-11-9-7-8-10-12-28-90-42-18-14-16-38(30-42)56(80)74-52-46-32-40(58(82)88-6-2)24-26-76(46)54(72-52)50(78)36-20-22-44(48(34-36)86-4)70-60(84)62(66,67)68/h13-26,29-34H,5-12,27-28H2,1-4H3,(H,69,83)(H,70,84)(H,73,79)(H,74,80)
InChIKeyQMODJKNDADJMMK-UHFFFAOYSA-N
XLogP11.12
TPSA274.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.16
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate?
The IUPAC name of ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate (CID 87681410) is ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate?
The canonical SMILES for ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate is CCOC(=O)c1ccn2c(C(=O)c3ccc(NC(=O)C(F)(F)F)c(OC)c3)nc(NC(=O)c3cccc(OCCCCCCCCOc4cccc(C(=O)Nc5nc(C(=O)c6ccc(NC(=O)C(F)(F)F)c(OC)c6)n6ccc(C(=O)OCC)cc56)c4)c3)c2c1.
What is the InChIKey of ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate?
The InChIKey is QMODJKNDADJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56F6N8O14/c1-5-87-57(81)39-23-25-75-45(31-39)51(71-53(75)49(77)35-19-21-43(47(33-35)85-3)69-59(83)61(63,64)65)73-55(79)37-15-13-17-41(29-37)89-27-11-9-7-8-10-12-28-90-42-18-14-16-38(30-42)56(80)74-52-46-32-40(58(82)88-6-2)24-26-76(46)54(72-52)50(78)36-20-22-44(48(34-36)86-4)70-60(84)62(66,67)68/h13-26,29-34H,5-12,27-28H2,1-4H3,(H,69,83)(H,70,84)(H,73,79)(H,74,80).
What are the key properties of ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate?
ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate has a molecular weight of 1251.16 g/mol, XLogP of 11.12, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate is sourced from PubChem (CID 87681410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).