methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate

C27H31Br2N3O4 — CID 166353231

IUPACmethyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cc2cccc(Br)c2)CCN(C(=O)NC2CCCN(c3c(C)cc(Br)cc3C)C2=O)C1
InChIInChI=1S/C27H31Br2N3O4/c1-17-12-21(29)13-18(2)23(17)32-10-5-8-22(24(32)33)30-26(35)31-11-9-27(16-31,25(34)36-3)15-19-6-4-7-20(28)14-19/h4,6-7,12-14,22H,5,8-11,15-16H2,1-3H3,(H,30,35)
InChIKeyBXVAYDPMJIAQQY-UHFFFAOYSA-N
MW621.37 g/mol
LogP5.14
Rot. Bonds5

About methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 166353231) has the molecular formula C27H31Br2N3O4 and a molecular weight of 621.37 g/mol. Its IUPAC name is methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID166353231
Molecular FormulaC27H31Br2N3O4
Molecular Weight621.37 g/mol
Exact Mass619.07
IUPAC Namemethyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cc2cccc(Br)c2)CCN(C(=O)NC2CCCN(c3c(C)cc(Br)cc3C)C2=O)C1
InChIInChI=1S/C27H31Br2N3O4/c1-17-12-21(29)13-18(2)23(17)32-10-5-8-22(24(32)33)30-26(35)31-11-9-27(16-31,25(34)36-3)15-19-6-4-7-20(28)14-19/h4,6-7,12-14,22H,5,8-11,15-16H2,1-3H3,(H,30,35)
InChIKeyBXVAYDPMJIAQQY-UHFFFAOYSA-N
XLogP5.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-1-[[4-(4-bromophenoxy)phenyl]methyl]-1-cyclopropylurea
CID 167846027
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
N-[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 146095737
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
1-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005444
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
N-cyclopropyl-1-(2-methoxyacetyl)-3-[[3-(4-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110229733
1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146140
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate (CID 166353231) is methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1(Cc2cccc(Br)c2)CCN(C(=O)NC2CCCN(c3c(C)cc(Br)cc3C)C2=O)C1.
What is the InChIKey of methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is BXVAYDPMJIAQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Br2N3O4/c1-17-12-21(29)13-18(2)23(17)32-10-5-8-22(24(32)33)30-26(35)31-11-9-27(16-31,25(34)36-3)15-19-6-4-7-20(28)14-19/h4,6-7,12-14,22H,5,8-11,15-16H2,1-3H3,(H,30,35).
What are the key properties of methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 621.37 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(4-bromo-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]carbamoyl]-3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 166353231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).