bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate

C48H60N4O14S2+2 — CID 57005754

IUPACbis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[N+](CCc2ccsc2)(OC(=O)C(=O)O[N+]2(CCc3ccsc3)CCC(C(=O)OC)(N(OCc3ccccc3OC)C(C)=O)CC2)CC1
InChIInChI=1S/C48H60N4O14S2/c1-35(53)49(63-31-39-11-7-9-13-41(39)59-3)47(45(57)61-5)19-25-51(26-20-47,23-15-37-17-29-67-33-37)65-43(55)44(56)66-52(24-16-38-18-30-68-34-38)27-21-48(22-28-52,46(58)62-6)50(36(2)54)64-32-40-12-8-10-14-42(40)60-4/h7-14,17-18,29-30,33-34H,15-16,19-28,31-32H2,1-6H3/q+2
InChIKeyNBBOFBUIHVITLW-UHFFFAOYSA-N
MW981.16 g/mol
LogP5.53
Rot. Bonds20

About bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate

bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate (PubChem CID 57005754) has the molecular formula C48H60N4O14S2+2 and a molecular weight of 981.16 g/mol. Its IUPAC name is bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate.

Molecular Properties

Compound Namebis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate
PubChem CID57005754
Molecular FormulaC48H60N4O14S2+2
Molecular Weight981.16 g/mol
Exact Mass980.35
IUPAC Namebis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[N+](CCc2ccsc2)(OC(=O)C(=O)O[N+]2(CCc3ccsc3)CCC(C(=O)OC)(N(OCc3ccccc3OC)C(C)=O)CC2)CC1
InChIInChI=1S/C48H60N4O14S2/c1-35(53)49(63-31-39-11-7-9-13-41(39)59-3)47(45(57)61-5)19-25-51(26-20-47,23-15-37-17-29-67-33-37)65-43(55)44(56)66-52(24-16-38-18-30-68-34-38)27-21-48(22-28-52,46(58)62-6)50(36(2)54)64-32-40-12-8-10-14-42(40)60-4/h7-14,17-18,29-30,33-34H,15-16,19-28,31-32H2,1-6H3/q+2
InChIKeyNBBOFBUIHVITLW-UHFFFAOYSA-N
XLogP5.53
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.16
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate
CID 57251439
bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate
CID 23324782
methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 23324834
bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid
CID 173411924
methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate;oxalic acid
CID 88677091
methyl 1-[(2-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116929879
N-[(2R)-6-azaspiro[2.5]octan-2-yl]-2-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 129475653
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 43033842
benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate
CID 23324776
methyl 1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247629
3-[2-(2-ethylphenoxy)ethyl]thiophene
CID 64764009
(2-methoxyphenyl)methyl 1-phenylcyclopropane-1-carboxylate
CID 78765613

Frequently Asked Questions

What is the IUPAC name of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate?
The IUPAC name of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate (CID 57005754) is bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate.
What is the SMILES notation for bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate?
The canonical SMILES for bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate is COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CC[N+](CCc2ccsc2)(OC(=O)C(=O)O[N+]2(CCc3ccsc3)CCC(C(=O)OC)(N(OCc3ccccc3OC)C(C)=O)CC2)CC1.
What is the InChIKey of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate?
The InChIKey is NBBOFBUIHVITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N4O14S2/c1-35(53)49(63-31-39-11-7-9-13-41(39)59-3)47(45(57)61-5)19-25-51(26-20-47,23-15-37-17-29-67-33-37)65-43(55)44(56)66-52(24-16-38-18-30-68-34-38)27-21-48(22-28-52,46(58)62-6)50(36(2)54)64-32-40-12-8-10-14-42(40)60-4/h7-14,17-18,29-30,33-34H,15-16,19-28,31-32H2,1-6H3/q+2.
What are the key properties of bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate?
bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate has a molecular weight of 981.16 g/mol, XLogP of 5.53, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate is sourced from PubChem (CID 57005754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).