methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate

C49H54N8O6 — CID 156546684

IUPACmethyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(NCc4cccc(-c5nc6ccc(C(=O)OC)cc6nc5N5CCC(N(C)C(=O)OC(C)(C)C)CC5)c4)CC3)nc2c1
InChIInChI=1S/C49H54N8O6/c1-49(2,3)63-48(60)55(4)37-21-25-57(26-22-37)45-43(52-39-18-16-35(47(59)62-6)29-41(39)54-45)33-14-10-11-31(27-33)30-50-36-19-23-56(24-20-36)44-42(32-12-8-7-9-13-32)51-38-17-15-34(46(58)61-5)28-40(38)53-44/h7-18,27-29,36-37,50H,19-26,30H2,1-6H3
InChIKeyCUNQNQBTORWAFP-UHFFFAOYSA-N
MW851.02 g/mol
LogP8.07
Rot. Bonds10

About methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate

methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate (PubChem CID 156546684) has the molecular formula C49H54N8O6 and a molecular weight of 851.02 g/mol. Its IUPAC name is methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate
PubChem CID156546684
Molecular FormulaC49H54N8O6
Molecular Weight851.02 g/mol
Exact Mass850.42
IUPAC Namemethyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(NCc4cccc(-c5nc6ccc(C(=O)OC)cc6nc5N5CCC(N(C)C(=O)OC(C)(C)C)CC5)c4)CC3)nc2c1
InChIInChI=1S/C49H54N8O6/c1-49(2,3)63-48(60)55(4)37-21-25-57(26-22-37)45-43(52-39-18-16-35(47(59)62-6)29-41(39)54-45)33-14-10-11-31(27-33)30-50-36-19-23-56(24-20-36)44-42(32-12-8-7-9-13-32)51-38-17-15-34(46(58)61-5)28-40(38)53-44/h7-18,27-29,36-37,50H,19-26,30H2,1-6H3
InChIKeyCUNQNQBTORWAFP-UHFFFAOYSA-N
XLogP8.07
TPSA152.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate (CID 156546684) is methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(NCc4cccc(-c5nc6ccc(C(=O)OC)cc6nc5N5CCC(N(C)C(=O)OC(C)(C)C)CC5)c4)CC3)nc2c1.
What is the InChIKey of methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
The InChIKey is CUNQNQBTORWAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N8O6/c1-49(2,3)63-48(60)55(4)37-21-25-57(26-22-37)45-43(52-39-18-16-35(47(59)62-6)29-41(39)54-45)33-14-10-11-31(27-33)30-50-36-19-23-56(24-20-36)44-42(32-12-8-7-9-13-32)51-38-17-15-34(46(58)61-5)28-40(38)53-44/h7-18,27-29,36-37,50H,19-26,30H2,1-6H3.
What are the key properties of methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate has a molecular weight of 851.02 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 156546684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).