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

C20H32N6O2 — CID 165417585

IUPAC[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESN[C@H]1CC[C@@H](C(=O)N2CCN(c3cnccn3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C20H32N6O2/c21-17-2-1-16(14-26(15-17)18-3-11-28-12-4-18)20(27)25-9-7-24(8-10-25)19-13-22-5-6-23-19/h5-6,13,16-18H,1-4,7-12,14-15,21H2/t16-,17+/m1/s1
InChIKeyFSWSEDQYXHYJRN-SJORKVTESA-N
MW388.52 g/mol
LogP0.34
Rot. Bonds3

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

[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 165417585) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID165417585
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESN[C@H]1CC[C@@H](C(=O)N2CCN(c3cnccn3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C20H32N6O2/c21-17-2-1-16(14-26(15-17)18-3-11-28-12-4-18)20(27)25-9-7-24(8-10-25)19-13-22-5-6-23-19/h5-6,13,16-18H,1-4,7-12,14-15,21H2/t16-,17+/m1/s1
InChIKeyFSWSEDQYXHYJRN-SJORKVTESA-N
XLogP0.34
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3-aminocyclopentyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 66009185
[(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-(2-methylphenyl)piperazin-1-yl]methanone
CID 165422291
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 165426775
morpholin-4-yl-(1-pyrazin-2-ylazetidin-3-yl)methanone
CID 163352710
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 155510142
1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid
CID 74244449
(3R)-1-pyrazin-2-ylpyrrolidin-3-amine
CID 56965619
ethyl (3S)-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 32647962
N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxane-4-carboxamide
CID 131911346
(3S)-1-pyrazin-2-ylpiperidin-3-amine
CID 86277059
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride
CID 166599114

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 165417585) is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is N[C@H]1CC[C@@H](C(=O)N2CCN(c3cnccn3)CC2)CN(C2CCOCC2)C1.
What is the InChIKey of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is FSWSEDQYXHYJRN-SJORKVTESA-N. The full InChI is InChI=1S/C20H32N6O2/c21-17-2-1-16(14-26(15-17)18-3-11-28-12-4-18)20(27)25-9-7-24(8-10-25)19-13-22-5-6-23-19/h5-6,13,16-18H,1-4,7-12,14-15,21H2/t16-,17+/m1/s1.
What are the key properties of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 388.52 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 165417585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).