tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate

C29H34BrCl2N5O6S — CID 22467985

IUPACtert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCc1nc2c(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3Cl)cccn2c1Br
InChIInChI=1S/C29H34BrCl2N5O6S/c1-18-25(30)36-11-6-8-22(26(36)33-18)42-17-19-20(31)9-10-23(24(19)32)44(40,41)37-12-5-7-21(37)27(38)34-13-15-35(16-14-34)28(39)43-29(2,3)4/h6,8-11,21H,5,7,12-17H2,1-4H3
InChIKeyWNDPHSSDGQWHJT-UHFFFAOYSA-N
MW731.50 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 22467985) has the molecular formula C29H34BrCl2N5O6S and a molecular weight of 731.50 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID22467985
Molecular FormulaC29H34BrCl2N5O6S
Molecular Weight731.50 g/mol
Exact Mass729.08
IUPAC Nametert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCc1nc2c(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3Cl)cccn2c1Br
InChIInChI=1S/C29H34BrCl2N5O6S/c1-18-25(30)36-11-6-8-22(26(36)33-18)42-17-19-20(31)9-10-23(24(19)32)44(40,41)37-12-5-7-21(37)27(38)34-13-15-35(16-14-34)28(39)43-29(2,3)4/h6,8-11,21H,5,7,12-17H2,1-4H3
InChIKeyWNDPHSSDGQWHJT-UHFFFAOYSA-N
XLogP5.52
TPSA113.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 22467985) is tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is Cc1nc2c(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3Cl)cccn2c1Br.
What is the InChIKey of tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is WNDPHSSDGQWHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrCl2N5O6S/c1-18-25(30)36-11-6-8-22(26(36)33-18)42-17-19-20(31)9-10-23(24(19)32)44(40,41)37-12-5-7-21(37)27(38)34-13-15-35(16-14-34)28(39)43-29(2,3)4/h6,8-11,21H,5,7,12-17H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 731.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 22467985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).