(3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate

C20H22N4O3 — CID 158841873

IUPAC(3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
SMILESCc1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1C
InChIInChI=1S/C20H22N4O3/c1-13-5-6-15(10-14(13)2)12-27-20(25)24-8-9-26-17(11-24)19-22-16-4-3-7-21-18(16)23-19/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,21,22,23)/t17-/m0/s1
InChIKeyIYIQYAVOMHPPDY-KRWDZBQOSA-N
MW366.42 g/mol
LogP3.28
Rot. Bonds3

About (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate

(3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate (PubChem CID 158841873) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
PubChem CID158841873
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
SMILESCc1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1C
InChIInChI=1S/C20H22N4O3/c1-13-5-6-15(10-14(13)2)12-27-20(25)24-8-9-26-17(11-24)19-22-16-4-3-7-21-18(16)23-19/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,21,22,23)/t17-/m0/s1
InChIKeyIYIQYAVOMHPPDY-KRWDZBQOSA-N
XLogP3.28
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The IUPAC name of (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate (CID 158841873) is (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate is Cc1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The InChIKey is IYIQYAVOMHPPDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-5-6-15(10-14(13)2)12-27-20(25)24-8-9-26-17(11-24)19-22-16-4-3-7-21-18(16)23-19/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
(3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate is sourced from PubChem (CID 158841873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).