benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate

C20H27N3O4 — CID 144974820

IUPACbenzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate
SMILESCC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccccc1.COC(C)=O
InChIInChI=1S/C17H21N3O2.C3H6O2/c1-12(2)16-15-14(18-11-19-15)8-9-20(16)17(21)22-10-13-6-4-3-5-7-13;1-3(4)5-2/h3-7,11-12,16H,8-10H2,1-2H3,(H,18,19);1-2H3
InChIKeyFLMPTFAOBNAFPE-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.48
Rot. Bonds3

About benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate

benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate (PubChem CID 144974820) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate.

Molecular Properties

Compound Namebenzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate
PubChem CID144974820
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Namebenzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate
SMILESCC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccccc1.COC(C)=O
InChIInChI=1S/C17H21N3O2.C3H6O2/c1-12(2)16-15-14(18-11-19-15)8-9-20(16)17(21)22-10-13-6-4-3-5-7-13;1-3(4)5-2/h3-7,11-12,16H,8-10H2,1-2H3,(H,18,19);1-2H3
InChIKeyFLMPTFAOBNAFPE-UHFFFAOYSA-N
XLogP3.48
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4S)-6-(methylcarbamoyl)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 144756235
5-O-benzyl 6-O-methyl (4S,6S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate;2-(4-chlorophenoxy)ethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;oxolan-3-ylmethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;[(3S)-oxolan-3-yl] (4S)-4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-phenoxyethyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 158428060
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
methyl (4R)-4-ethyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 94064285
methyl (2R)-2-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51837584
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
cyclopentyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 70119630
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate
CID 69231823

Frequently Asked Questions

What is the IUPAC name of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate?
The IUPAC name of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate (CID 144974820) is benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate.
What is the SMILES notation for benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate?
The canonical SMILES for benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate is CC(C)C1c2nc[nH]c2CCN1C(=O)OCc1ccccc1.COC(C)=O.
What is the InChIKey of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate?
The InChIKey is FLMPTFAOBNAFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C3H6O2/c1-12(2)16-15-14(18-11-19-15)8-9-20(16)17(21)22-10-13-6-4-3-5-7-13;1-3(4)5-2/h3-7,11-12,16H,8-10H2,1-2H3,(H,18,19);1-2H3.
What are the key properties of benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate?
benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate has a molecular weight of 373.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate is sourced from PubChem (CID 144974820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).