[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C23H36N4O2 — CID 165422291

IUPAC[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)[C@@H]2CC[C@H](N)CN(C3CCOCC3)C2)CC1
InChIInChI=1S/C23H36N4O2/c1-18-4-2-3-5-22(18)25-10-12-26(13-11-25)23(28)19-6-7-20(24)17-27(16-19)21-8-14-29-15-9-21/h2-5,19-21H,6-17,24H2,1H3/t19-,20+/m1/s1
InChIKeyFMYSMUHHWLYBQY-UXHICEINSA-N
MW400.57 g/mol
LogP1.86
Rot. Bonds3

About [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 165422291) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID165422291
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)[C@@H]2CC[C@H](N)CN(C3CCOCC3)C2)CC1
InChIInChI=1S/C23H36N4O2/c1-18-4-2-3-5-22(18)25-10-12-26(13-11-25)23(28)19-6-7-20(24)17-27(16-19)21-8-14-29-15-9-21/h2-5,19-21H,6-17,24H2,1H3/t19-,20+/m1/s1
InChIKeyFMYSMUHHWLYBQY-UXHICEINSA-N
XLogP1.86
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 166599391
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 165417585
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 165426775
(4-aminooxolan-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 66238290
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
[(1S,3R)-3-aminocyclopentyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 124523270
(2-aminocyclopentyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119831874
[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[1-(oxan-4-yl)piperidin-3-yl]methanone
CID 72907622
[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113079551
[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4615764
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 165422291) is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)[C@@H]2CC[C@H](N)CN(C3CCOCC3)C2)CC1.
What is the InChIKey of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is FMYSMUHHWLYBQY-UXHICEINSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-18-4-2-3-5-22(18)25-10-12-26(13-11-25)23(28)19-6-7-20(24)17-27(16-19)21-8-14-29-15-9-21/h2-5,19-21H,6-17,24H2,1H3/t19-,20+/m1/s1.
What are the key properties of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 400.57 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 165422291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).