(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

C29H35N3O2 — CID 129459072

IUPAC(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CC1
InChIInChI=1S/C29H35N3O2/c1-31-13-10-29(11-14-31,19-23-5-3-2-4-6-23)28(33)32-15-16-34-22-25(21-32)17-24-7-8-26-9-12-30-20-27(26)18-24/h2-9,12,18,20,25H,10-11,13-17,19,21-22H2,1H3/t25-/m0/s1
InChIKeyWFFHKLWLEHEOEE-VWLOTQADSA-N
MW457.62 g/mol
LogP4.21
Rot. Bonds5

About (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 129459072) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID129459072
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CC1
InChIInChI=1S/C29H35N3O2/c1-31-13-10-29(11-14-31,19-23-5-3-2-4-6-23)28(33)32-15-16-34-22-25(21-32)17-24-7-8-26-9-12-30-20-27(26)18-24/h2-9,12,18,20,25H,10-11,13-17,19,21-22H2,1H3/t25-/m0/s1
InChIKeyWFFHKLWLEHEOEE-VWLOTQADSA-N
XLogP4.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124967659
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 125018085
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 129457470
[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(6R)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124970554
(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150525
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 129455545
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961368
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125009273

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 129459072) is (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CC1.
What is the InChIKey of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is WFFHKLWLEHEOEE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-31-13-10-29(11-14-31,19-23-5-3-2-4-6-23)28(33)32-15-16-34-22-25(21-32)17-24-7-8-26-9-12-30-20-27(26)18-24/h2-9,12,18,20,25H,10-11,13-17,19,21-22H2,1H3/t25-/m0/s1.
What are the key properties of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 457.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 129459072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).