3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one

C18H22N4O — CID 98821569

IUPAC3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@@H]2CN(Cc3ccc[nH]3)[C@@H]2C1
InChIInChI=1S/C18H22N4O/c23-18(6-5-14-3-1-7-19-9-14)22-11-15-10-21(17(15)13-22)12-16-4-2-8-20-16/h1-4,7-9,15,17,20H,5-6,10-13H2/t15-,17+/m0/s1
InChIKeyZGUUJPFDOFEZDV-DOTOQJQBSA-N
MW310.40 g/mol
LogP1.69
Rot. Bonds5

About 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one

3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one (PubChem CID 98821569) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one
PubChem CID98821569
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@@H]2CN(Cc3ccc[nH]3)[C@@H]2C1
InChIInChI=1S/C18H22N4O/c23-18(6-5-14-3-1-7-19-9-14)22-11-15-10-21(17(15)13-22)12-16-4-2-8-20-16/h1-4,7-9,15,17,20H,5-6,10-13H2/t15-,17+/m0/s1
InChIKeyZGUUJPFDOFEZDV-DOTOQJQBSA-N
XLogP1.69
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one with MolForge

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Related Compounds

1-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 97402113
pyridin-4-yl-[(1R,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
CID 98819372
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
3-pyridin-3-yl-1-(3-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 114289950
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 72878418
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione
CID 171707886
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131697114
[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
CID 131656647

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one?
The IUPAC name of 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one (CID 98821569) is 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one.
What is the SMILES notation for 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one?
The canonical SMILES for 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one is O=C(CCc1cccnc1)N1C[C@@H]2CN(Cc3ccc[nH]3)[C@@H]2C1.
What is the InChIKey of 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one?
The InChIKey is ZGUUJPFDOFEZDV-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(6-5-14-3-1-7-19-9-14)22-11-15-10-21(17(15)13-22)12-16-4-2-8-20-16/h1-4,7-9,15,17,20H,5-6,10-13H2/t15-,17+/m0/s1.
What are the key properties of 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one?
3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one is sourced from PubChem (CID 98821569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).