methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C32H38BrN3O7S — CID 68839100

IUPACmethyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NCC3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H38BrN3O7S/c1-32(2,3)43-25(37)19-42-27-26(33)28(44-29(27)30(38)41-5)21-7-6-8-23(17-21)34-18-20-13-15-36(16-14-20)31(39)35-22-9-11-24(40-4)12-10-22/h6-12,17,20,34H,13-16,18-19H2,1-5H3,(H,35,39)
InChIKeyDPFPWAKCXSYNSK-UHFFFAOYSA-N
MW688.64 g/mol
LogP7.05
Rot. Bonds10

About methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68839100) has the molecular formula C32H38BrN3O7S and a molecular weight of 688.64 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68839100
Molecular FormulaC32H38BrN3O7S
Molecular Weight688.64 g/mol
Exact Mass687.16
IUPAC Namemethyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NCC3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H38BrN3O7S/c1-32(2,3)43-25(37)19-42-27-26(33)28(44-29(27)30(38)41-5)21-7-6-8-23(17-21)34-18-20-13-15-36(16-14-20)31(39)35-22-9-11-24(40-4)12-10-22/h6-12,17,20,34H,13-16,18-19H2,1-5H3,(H,35,39)
InChIKeyDPFPWAKCXSYNSK-UHFFFAOYSA-N
XLogP7.05
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.64
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68832805
methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate
CID 68835839
methyl 4-bromo-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68837018
methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68836357
4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68836297
methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 87594756
methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834627
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68835025
4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid
CID 91399575
4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid
CID 68833743
methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68841010
4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68839168

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68839100) is methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NCC3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is DPFPWAKCXSYNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN3O7S/c1-32(2,3)43-25(37)19-42-27-26(33)28(44-29(27)30(38)41-5)21-7-6-8-23(17-21)34-18-20-13-15-36(16-14-20)31(39)35-22-9-11-24(40-4)12-10-22/h6-12,17,20,34H,13-16,18-19H2,1-5H3,(H,35,39).
What are the key properties of methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 688.64 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68839100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).