N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C22H34N4O4 — CID 122498032

IUPACN-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OCCC(C)C)n(C)c3n2)C1
InChIInChI=1S/C22H34N4O4/c1-14(2)8-9-28-22-24-19-6-7-20(25-21(19)26(22)5)30-13-17-10-18(11-17)29-12-15(3)23-16(4)27/h6-7,14-15,17-18H,8-13H2,1-5H3,(H,23,27)/t15-,17?,18?/m0/s1
InChIKeyYJQSHVQQNUHCRT-ZLPCBKJTSA-N
MW418.54 g/mol
LogP3.09
Rot. Bonds11

About N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122498032) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122498032
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC NameN-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OCCC(C)C)n(C)c3n2)C1
InChIInChI=1S/C22H34N4O4/c1-14(2)8-9-28-22-24-19-6-7-20(25-21(19)26(22)5)30-13-17-10-18(11-17)29-12-15(3)23-16(4)27/h6-7,14-15,17-18H,8-13H2,1-5H3,(H,23,27)/t15-,17?,18?/m0/s1
InChIKeyYJQSHVQQNUHCRT-ZLPCBKJTSA-N
XLogP3.09
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122498032) is N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(OCCC(C)C)n(C)c3n2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is YJQSHVQQNUHCRT-ZLPCBKJTSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-14(2)8-9-28-22-24-19-6-7-20(25-21(19)26(22)5)30-13-17-10-18(11-17)29-12-15(3)23-16(4)27/h6-7,14-15,17-18H,8-13H2,1-5H3,(H,23,27)/t15-,17?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[3-methyl-2-(3-methylbutoxy)imidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).