tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate

C33H40N4O3 — CID 150658547

IUPACtert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(NC(=O)C(C)CCC)nc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H40N4O3/c1-7-11-22(3)31(38)36-28-20-19-27-30(35-28)37(29(34-27)12-8-2)21-23-15-17-24(18-16-23)25-13-9-10-14-26(25)32(39)40-33(4,5)6/h9-10,13-20,22H,7-8,11-12,21H2,1-6H3,(H,35,36,38)
InChIKeyJDJISUKDDOXXMZ-UHFFFAOYSA-N
MW540.71 g/mol
LogP7.43
Rot. Bonds10

About tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate (PubChem CID 150658547) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate
PubChem CID150658547
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Nametert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(NC(=O)C(C)CCC)nc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H40N4O3/c1-7-11-22(3)31(38)36-28-20-19-27-30(35-28)37(29(34-27)12-8-2)21-23-15-17-24(18-16-23)25-13-9-10-14-26(25)32(39)40-33(4,5)6/h9-10,13-20,22H,7-8,11-12,21H2,1-6H3,(H,35,36,38)
InChIKeyJDJISUKDDOXXMZ-UHFFFAOYSA-N
XLogP7.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910181
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
ethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylate
CID 11799213
tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910163
tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479283
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10323602
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl 2-[4-[[6-(2-oxopiperidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate (CID 150658547) is tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate is CCCc1nc2ccc(NC(=O)C(C)CCC)nc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate?
The InChIKey is JDJISUKDDOXXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-7-11-22(3)31(38)36-28-20-19-27-30(35-28)37(29(34-27)12-8-2)21-23-15-17-24(18-16-23)25-13-9-10-14-26(25)32(39)40-33(4,5)6/h9-10,13-20,22H,7-8,11-12,21H2,1-6H3,(H,35,36,38).
What are the key properties of tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate has a molecular weight of 540.71 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(2-methylpentanoylamino)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 150658547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).