1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one

C18H23N5O2 — CID 134707300

IUPAC1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCn1ccnc1C(=O)N1CCCN(C(=O)CCc2cccnc2)CC1
InChIInChI=1S/C18H23N5O2/c1-21-11-8-20-17(21)18(25)23-10-3-9-22(12-13-23)16(24)6-5-15-4-2-7-19-14-15/h2,4,7-8,11,14H,3,5-6,9-10,12-13H2,1H3
InChIKeySOFQALWHAPJTFA-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.12
Rot. Bonds4

About 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 134707300) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID134707300
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCn1ccnc1C(=O)N1CCCN(C(=O)CCc2cccnc2)CC1
InChIInChI=1S/C18H23N5O2/c1-21-11-8-20-17(21)18(25)23-10-3-9-22(12-13-23)16(24)6-5-15-4-2-7-19-14-15/h2,4,7-8,11,14H,3,5-6,9-10,12-13H2,1H3
InChIKeySOFQALWHAPJTFA-UHFFFAOYSA-N
XLogP1.12
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Related Compounds

1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 90648390
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
azepan-1-yl-(1-methylimidazol-2-yl)methanone
CID 78994199
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
N-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]acetamide
CID 75461375
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70731899
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
CID 136539071
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-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one (CID 134707300) is 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one is Cn1ccnc1C(=O)N1CCCN(C(=O)CCc2cccnc2)CC1.
What is the InChIKey of 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is SOFQALWHAPJTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21-11-8-20-17(21)18(25)23-10-3-9-22(12-13-23)16(24)6-5-15-4-2-7-19-14-15/h2,4,7-8,11,14H,3,5-6,9-10,12-13H2,1H3.
What are the key properties of 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 341.41 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 134707300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).