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

C26H31N3O3 — CID 125000761

IUPAC[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccn5nccc45)C3)CCOCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-20-4-6-23(7-5-20)26(9-14-31-15-10-26)25(30)28-13-16-32-19-21(18-28)17-22-3-2-12-29-24(22)8-11-27-29/h2-8,11-12,21H,9-10,13-19H2,1H3/t21-/m1/s1
InChIKeyRYDNEFHWQASANK-OAQYLSRUSA-N
MW433.55 g/mol
LogP3.41
Rot. Bonds4

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

[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125000761) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125000761
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccn5nccc45)C3)CCOCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-20-4-6-23(7-5-20)26(9-14-31-15-10-26)25(30)28-13-16-32-19-21(18-28)17-22-3-2-12-29-24(22)8-11-27-29/h2-8,11-12,21H,9-10,13-19H2,1H3/t21-/m1/s1
InChIKeyRYDNEFHWQASANK-OAQYLSRUSA-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-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466
(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
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
[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
[(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
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124955083
2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide
CID 124976445
(2-anilinophenyl)-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149074
3-fluoro-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]benzamide
CID 124981763

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 125000761) is [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccn5nccc45)C3)CCOCC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is RYDNEFHWQASANK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-20-4-6-23(7-5-20)26(9-14-31-15-10-26)25(30)28-13-16-32-19-21(18-28)17-22-3-2-12-29-24(22)8-11-27-29/h2-8,11-12,21H,9-10,13-19H2,1H3/t21-/m1/s1.
What are the key properties of [4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[4-(4-methylphenyl)oxan-4-yl]-[(6R)-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-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125000761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).