[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H31N3O3 — CID 110149466

IUPAC[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCOCC(Cc4cccn5nccc45)C3)CCOCC2)c1
InChIInChI=1S/C26H31N3O3/c1-20-4-2-6-23(16-20)26(8-13-31-14-9-26)25(30)28-12-15-32-19-21(18-28)17-22-5-3-11-29-24(22)7-10-27-29/h2-7,10-11,16,21H,8-9,12-15,17-19H2,1H3
InChIKeyMOQBRBASOXHEIS-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.41
Rot. Bonds4

About [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 110149466) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID110149466
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCOCC(Cc4cccn5nccc45)C3)CCOCC2)c1
InChIInChI=1S/C26H31N3O3/c1-20-4-2-6-23(16-20)26(8-13-31-14-9-26)25(30)28-12-15-32-19-21(18-28)17-22-5-3-11-29-24(22)7-10-27-29/h2-7,10-11,16,21H,8-9,12-15,17-19H2,1H3
InChIKeyMOQBRBASOXHEIS-UHFFFAOYSA-N
XLogP3.41
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125000761
[1-(3-fluorophenyl)cyclopentyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149135
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439
(1-phenylcyclopentyl)-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124978155
[1-(4-fluorophenyl)cyclopentyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124981073
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124955083
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 124946519
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125018822

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 110149466) is [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cccc(C2(C(=O)N3CCOCC(Cc4cccn5nccc45)C3)CCOCC2)c1.
What is the InChIKey of [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is MOQBRBASOXHEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-20-4-2-6-23(16-20)26(8-13-31-14-9-26)25(30)28-12-15-32-19-21(18-28)17-22-5-3-11-29-24(22)7-10-27-29/h2-7,10-11,16,21H,8-9,12-15,17-19H2,1H3.
What are the key properties of [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 433.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110149466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).