[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone

C28H33N3O3 — CID 129456285

IUPAC[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
SMILESCOc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@@H](Cc2cncc3ccccc23)C1
InChIInChI=1S/C28H33N3O3/c1-33-27-10-9-24(30-11-5-2-6-12-30)16-26(27)28(32)31-13-14-34-20-21(19-31)15-23-18-29-17-22-7-3-4-8-25(22)23/h3-4,7-10,16-18,21H,2,5-6,11-15,19-20H2,1H3/t21-/m0/s1
InChIKeyLIYINALXGYULBL-NRFANRHFSA-N
MW459.59 g/mol
LogP4.57
Rot. Bonds5

About [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone

[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone (PubChem CID 129456285) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
PubChem CID129456285
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
SMILESCOc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@@H](Cc2cncc3ccccc23)C1
InChIInChI=1S/C28H33N3O3/c1-33-27-10-9-24(30-11-5-2-6-12-30)16-26(27)28(32)31-13-14-34-20-21(19-31)15-23-18-29-17-22-7-3-4-8-25(22)23/h3-4,7-10,16-18,21H,2,5-6,11-15,19-20H2,1H3/t21-/m0/s1
InChIKeyLIYINALXGYULBL-NRFANRHFSA-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 [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone with MolForge

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Related Compounds

(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124942525
(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124968486
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
CID 132779423
[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 110150505
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149173
2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
CID 124959831
[3-(isoquinolin-4-ylmethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 118740162
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
[(6S)-6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124974586
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[2-(3-methoxyanilino)-3-pyridinyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150337

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
The IUPAC name of [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone (CID 129456285) is [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone is COc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@@H](Cc2cncc3ccccc23)C1.
What is the InChIKey of [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
The InChIKey is LIYINALXGYULBL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-27-10-9-24(30-11-5-2-6-12-30)16-26(27)28(32)31-13-14-34-20-21(19-31)15-23-18-29-17-22-7-3-4-8-25(22)23/h3-4,7-10,16-18,21H,2,5-6,11-15,19-20H2,1H3/t21-/m0/s1.
What are the key properties of [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)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 [(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 129456285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).