[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H33N3O2 — CID 124989355

IUPAC[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C28H33N3O2/c32-28(26-9-3-2-7-25(26)20-30-13-4-1-5-14-30)31-15-16-33-21-23(19-31)17-22-10-11-27-24(18-22)8-6-12-29-27/h2-3,6-12,18,23H,1,4-5,13-17,19-21H2/t23-/m0/s1
InChIKeyOTTUMDMZJZMGFB-QHCPKHFHSA-N
MW443.59 g/mol
LogP4.55
Rot. Bonds5

About [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124989355) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124989355
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C28H33N3O2/c32-28(26-9-3-2-7-25(26)20-30-13-4-1-5-14-30)31-15-16-33-21-23(19-31)17-22-10-11-27-24(18-22)8-6-12-29-27/h2-3,6-12,18,23H,1,4-5,13-17,19-21H2/t23-/m0/s1
InChIKeyOTTUMDMZJZMGFB-QHCPKHFHSA-N
XLogP4.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888
pyridazin-4-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124963997
(5-methyl-1,3-oxazol-4-yl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110132081
(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950849
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677
[(3R)-oxan-3-yl]-[4-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124983487
[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961368
(2-phenylphenyl)-[6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175661509
(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110148510
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 132772422
(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124942525

Frequently Asked Questions

What is the IUPAC name of [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124989355) is [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1.
What is the InChIKey of [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is OTTUMDMZJZMGFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N3O2/c32-28(26-9-3-2-7-25(26)20-30-13-4-1-5-14-30)31-15-16-33-21-23(19-31)17-22-10-11-27-24(18-22)8-6-12-29-27/h2-3,6-12,18,23H,1,4-5,13-17,19-21H2/t23-/m0/s1.
What are the key properties of [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 443.59 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124989355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).