[6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

C18H29N5O2 — CID 99994199

IUPAC[6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCN1CCN(c2cncc(C(=O)N3CCCC3)n2)C[C@@H](O)C1
InChIInChI=1S/C18H29N5O2/c1-2-3-6-21-9-10-23(14-15(24)13-21)17-12-19-11-16(20-17)18(25)22-7-4-5-8-22/h11-12,15,24H,2-10,13-14H2,1H3/t15-/m0/s1
InChIKeyAFRKOHCWGZOKBX-HNNXBMFYSA-N
MW347.46 g/mol
LogP1.00
Rot. Bonds5

About [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

[6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 99994199) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID99994199
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name[6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCN1CCN(c2cncc(C(=O)N3CCCC3)n2)C[C@@H](O)C1
InChIInChI=1S/C18H29N5O2/c1-2-3-6-21-9-10-23(14-15(24)13-21)17-12-19-11-16(20-17)18(25)22-7-4-5-8-22/h11-12,15,24H,2-10,13-14H2,1H3/t15-/m0/s1
InChIKeyAFRKOHCWGZOKBX-HNNXBMFYSA-N
XLogP1.00
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[6-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 124814484
piperidin-1-yl-(6-piperidin-1-ylpyrazin-2-yl)methanone
CID 165345728
[6-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 133131207
[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 133130425
pyrrolidin-1-yl-[6-[2-(trifluoromethyl)morpholin-4-yl]pyrazin-2-yl]methanone
CID 56864446
[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 131952098
6-(3-hydroxypiperidin-1-yl)pyrazine-2-carboxylic acid
CID 66457642
[6-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 154816938
N-tert-butyl-2-[4-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]piperazin-1-yl]acetamide
CID 134714431
[6-[3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 156606651
[6-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134697141
[6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]-morpholin-4-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (CID 99994199) is [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is CCCCN1CCN(c2cncc(C(=O)N3CCCC3)n2)C[C@@H](O)C1.
What is the InChIKey of [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AFRKOHCWGZOKBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-2-3-6-21-9-10-23(14-15(24)13-21)17-12-19-11-16(20-17)18(25)22-7-4-5-8-22/h11-12,15,24H,2-10,13-14H2,1H3/t15-/m0/s1.
What are the key properties of [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
[6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 347.46 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 99994199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).