(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H33N3O3 — CID 124968486

IUPAC(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C28H33N3O3/c1-33-26-11-10-24(30-13-3-2-4-14-30)18-25(26)28(32)31-15-16-34-20-21(19-31)17-23-8-5-7-22-9-6-12-29-27(22)23/h5-12,18,21H,2-4,13-17,19-20H2,1H3/t21-/m1/s1
InChIKeyJBLNEYRKLKJTLV-OAQYLSRUSA-N
MW459.59 g/mol
LogP4.57
Rot. Bonds5

About (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124968486) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124968486
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C28H33N3O3/c1-33-26-11-10-24(30-13-3-2-4-14-30)18-25(26)28(32)31-15-16-34-20-21(19-31)17-23-8-5-7-22-9-6-12-29-27(22)23/h5-12,18,21H,2-4,13-17,19-20H2,1H3/t21-/m1/s1
InChIKeyJBLNEYRKLKJTLV-OAQYLSRUSA-N
XLogP4.57
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124942525
[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
CID 129456285
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
CID 132779423
[2-(3-methoxyanilino)-3-pyridinyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150337
(2-methoxy-3-pyridinyl)-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 125000469
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124952224
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132767876
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194
[1-(3-fluorophenyl)cyclopentyl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124995675
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124968486) is (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is COc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@H](Cc2cccc3cccnc23)C1.
What is the InChIKey of (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is JBLNEYRKLKJTLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-26-11-10-24(30-13-3-2-4-14-30)18-25(26)28(32)31-15-16-34-20-21(19-31)17-23-8-5-7-22-9-6-12-29-27(22)23/h5-12,18,21H,2-4,13-17,19-20H2,1H3/t21-/m1/s1.
What are the key properties of (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124968486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).