bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate

C74H88N6O14 — CID 57248330

IUPACbis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate
SMILESCOc1ccc(CNCC(CCCCOc2ccc(C(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)cc2)OC(=O)C(=O)OC(CCCCOc2ccc(C(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)cc2)CNCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C74H88N6O14/c1-87-65-31-19-51(45-67(65)89-3)47-75-49-61(15-9-11-43-91-59-27-21-55(22-28-59)71(83)77-39-35-57(36-40-77)79-63-17-7-5-13-53(63)25-33-69(79)81)93-73(85)74(86)94-62(50-76-48-52-20-32-66(88-2)68(46-52)90-4)16-10-12-44-92-60-29-23-56(24-30-60)72(84)78-41-37-58(38-42-78)80-64-18-8-6-14-54(64)26-34-70(80)82/h5-8,13-14,17-24,27-32,45-46,57-58,61-62,75-76H,9-12,15-16,25-26,33-44,47-50H2,1-4H3
InChIKeyUXBULHRSUMMKID-UHFFFAOYSA-N
MW1285.55 g/mol
LogP10.09
Rot. Bonds30

About bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate

bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate (PubChem CID 57248330) has the molecular formula C74H88N6O14 and a molecular weight of 1285.55 g/mol. Its IUPAC name is bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate
PubChem CID57248330
Molecular FormulaC74H88N6O14
Molecular Weight1285.55 g/mol
Exact Mass1284.64
IUPAC Namebis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate
SMILESCOc1ccc(CNCC(CCCCOc2ccc(C(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)cc2)OC(=O)C(=O)OC(CCCCOc2ccc(C(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)cc2)CNCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C74H88N6O14/c1-87-65-31-19-51(45-67(65)89-3)47-75-49-61(15-9-11-43-91-59-27-21-55(22-28-59)71(83)77-39-35-57(36-40-77)79-63-17-7-5-13-53(63)25-33-69(79)81)93-73(85)74(86)94-62(50-76-48-52-20-32-66(88-2)68(46-52)90-4)16-10-12-44-92-60-29-23-56(24-30-60)72(84)78-41-37-58(38-42-78)80-64-18-8-6-14-54(64)26-34-70(80)82/h5-8,13-14,17-24,27-32,45-46,57-58,61-62,75-76H,9-12,15-16,25-26,33-44,47-50H2,1-4H3
InChIKeyUXBULHRSUMMKID-UHFFFAOYSA-N
XLogP10.09
TPSA213.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.55
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate?
The IUPAC name of bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate (CID 57248330) is bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate.
What is the SMILES notation for bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate?
The canonical SMILES for bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate is COc1ccc(CNCC(CCCCOc2ccc(C(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)cc2)OC(=O)C(=O)OC(CCCCOc2ccc(C(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)cc2)CNCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate?
The InChIKey is UXBULHRSUMMKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H88N6O14/c1-87-65-31-19-51(45-67(65)89-3)47-75-49-61(15-9-11-43-91-59-27-21-55(22-28-59)71(83)77-39-35-57(36-40-77)79-63-17-7-5-13-53(63)25-33-69(79)81)93-73(85)74(86)94-62(50-76-48-52-20-32-66(88-2)68(46-52)90-4)16-10-12-44-92-60-29-23-56(24-30-60)72(84)78-41-37-58(38-42-78)80-64-18-8-6-14-54(64)26-34-70(80)82/h5-8,13-14,17-24,27-32,45-46,57-58,61-62,75-76H,9-12,15-16,25-26,33-44,47-50H2,1-4H3.
What are the key properties of bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate?
bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate has a molecular weight of 1285.55 g/mol, XLogP of 10.09, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[(3,4-dimethoxyphenyl)methylamino]-6-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]hexan-2-yl] oxalate is sourced from PubChem (CID 57248330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).