tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate

C23H27N5O3 — CID 71731167

IUPACtert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc3ncccc3n2Cc2ccccc2)C(=O)C1
InChIInChI=1S/C23H27N5O3/c1-23(2,3)31-22(30)27-13-12-26(20(29)16-27)15-19-25-21-18(10-7-11-24-21)28(19)14-17-8-5-4-6-9-17/h4-11H,12-16H2,1-3H3
InChIKeyDPUNLZZCJCQSNB-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 71731167) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID71731167
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Nametert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc3ncccc3n2Cc2ccccc2)C(=O)C1
InChIInChI=1S/C23H27N5O3/c1-23(2,3)31-22(30)27-13-12-26(20(29)16-27)15-19-25-21-18(10-7-11-24-21)28(19)14-17-8-5-4-6-9-17/h4-11H,12-16H2,1-3H3
InChIKeyDPUNLZZCJCQSNB-UHFFFAOYSA-N
XLogP3.06
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 11092042
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 90062129
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate (CID 71731167) is tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nc3ncccc3n2Cc2ccccc2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is DPUNLZZCJCQSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-23(2,3)31-22(30)27-13-12-26(20(29)16-27)15-19-25-21-18(10-7-11-24-21)28(19)14-17-8-5-4-6-9-17/h4-11H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 71731167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).