1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone

C18H23N5O — CID 138386784

IUPAC1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cnc(CN2CCCN(C(=O)Cc3cccnc3)CC2)cn1
InChIInChI=1S/C18H23N5O/c1-15-11-21-17(13-20-15)14-22-6-3-7-23(9-8-22)18(24)10-16-4-2-5-19-12-16/h2,4-5,11-13H,3,6-10,14H2,1H3
InChIKeyZSWICBOKKBCKJJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.46
Rot. Bonds4

About 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone

1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone (PubChem CID 138386784) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone
PubChem CID138386784
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cnc(CN2CCCN(C(=O)Cc3cccnc3)CC2)cn1
InChIInChI=1S/C18H23N5O/c1-15-11-21-17(13-20-15)14-22-6-3-7-23(9-8-22)18(24)10-16-4-2-5-19-12-16/h2,4-5,11-13H,3,6-10,14H2,1H3
InChIKeyZSWICBOKKBCKJJ-UHFFFAOYSA-N
XLogP1.46
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70731899
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 4993335
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
2-pyridin-3-yl-1-[2-(thiomorpholin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 56895945
2-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]propanoic acid
CID 62691390
1-[4-[[3-[(3-fluorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58348017
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone (CID 138386784) is 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone is Cc1cnc(CN2CCCN(C(=O)Cc3cccnc3)CC2)cn1.
What is the InChIKey of 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is ZSWICBOKKBCKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-15-11-21-17(13-20-15)14-22-6-3-7-23(9-8-22)18(24)10-16-4-2-5-19-12-16/h2,4-5,11-13H,3,6-10,14H2,1H3.
What are the key properties of 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone?
1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 325.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 138386784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).