2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid

C27H32N2O7 — CID 123626798

IUPAC2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1C(=O)O
InChIInChI=1S/C27H32N2O7/c1-26(2,3)36-25(33)28-15-17-5-7-22-20(13-17)27(16-35-22)9-11-29(12-10-27)23(30)18-6-8-21(34-4)19(14-18)24(31)32/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyMYBRBDYRZWFWDT-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.98
Rot. Bonds5

About 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid

2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid (PubChem CID 123626798) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid
PubChem CID123626798
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1C(=O)O
InChIInChI=1S/C27H32N2O7/c1-26(2,3)36-25(33)28-15-17-5-7-22-20(13-17)27(16-35-22)9-11-29(12-10-27)23(30)18-6-8-21(34-4)19(14-18)24(31)32/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyMYBRBDYRZWFWDT-UHFFFAOYSA-N
XLogP3.98
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 42623931
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 89182544
[3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid
CID 162195937
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
CID 42623928
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-fluorophenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-methoxyphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-bromo-3-methylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromophenyl)methanone
CID 158843423
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
CID 163196860
[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid
CID 90368347
tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate
CID 160655837
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid (CID 123626798) is 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid is COc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid?
The InChIKey is MYBRBDYRZWFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-26(2,3)36-25(33)28-15-17-5-7-22-20(13-17)27(16-35-22)9-11-29(12-10-27)23(30)18-6-8-21(34-4)19(14-18)24(31)32/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,28,33)(H,31,32).
What are the key properties of 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid?
2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid has a molecular weight of 496.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid is sourced from PubChem (CID 123626798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).