[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C27H29N5O2 — CID 110151404

IUPAC[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCOCC(Cc3cccn4nccc34)C2)cc1NCc1ccccn1
InChIInChI=1S/C27H29N5O2/c1-20-7-8-23(16-25(20)29-17-24-6-2-3-10-28-24)27(33)31-13-14-34-19-21(18-31)15-22-5-4-12-32-26(22)9-11-30-32/h2-12,16,21,29H,13-15,17-19H2,1H3
InChIKeyNFZNUFIFTFHCEV-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.98
Rot. Bonds6

About [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 110151404) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID110151404
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCOCC(Cc3cccn4nccc34)C2)cc1NCc1ccccn1
InChIInChI=1S/C27H29N5O2/c1-20-7-8-23(16-25(20)29-17-24-6-2-3-10-28-24)27(33)31-13-14-34-19-21(18-31)15-22-5-4-12-32-26(22)9-11-30-32/h2-12,16,21,29H,13-15,17-19H2,1H3
InChIKeyNFZNUFIFTFHCEV-UHFFFAOYSA-N
XLogP3.98
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 129454120
[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125008325
[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149400
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
[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
(2-anilinophenyl)-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149074
[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 125021724
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
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
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 132780045
(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124964887

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 110151404) is [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1ccc(C(=O)N2CCOCC(Cc3cccn4nccc34)C2)cc1NCc1ccccn1.
What is the InChIKey of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is NFZNUFIFTFHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-20-7-8-23(16-25(20)29-17-24-6-2-3-10-28-24)27(33)31-13-14-34-19-21(18-31)15-22-5-4-12-32-26(22)9-11-30-32/h2-12,16,21,29H,13-15,17-19H2,1H3.
What are the key properties of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 455.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110151404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).