1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

C17H25N3O — CID 95300977

IUPAC1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCc1ccncc1
InChIInChI=1S/C17H25N3O/c1-19-12-2-4-15(19)16-5-3-13-20(16)17(21)7-6-14-8-10-18-11-9-14/h8-11,15-16H,2-7,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyNSZWHXMLEGSGEK-CVEARBPZSA-N
MW287.41 g/mol
LogP2.10
Rot. Bonds4

About 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 95300977) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID95300977
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCc1ccncc1
InChIInChI=1S/C17H25N3O/c1-19-12-2-4-15(19)16-5-3-13-20(16)17(21)7-6-14-8-10-18-11-9-14/h8-11,15-16H,2-7,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyNSZWHXMLEGSGEK-CVEARBPZSA-N
XLogP2.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428086
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574584
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
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3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
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1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
3-methoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98758074
1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 129427741
1-[(2R)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
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1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 95300977) is 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one is CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCc1ccncc1.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is NSZWHXMLEGSGEK-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19-12-2-4-15(19)16-5-3-13-20(16)17(21)7-6-14-8-10-18-11-9-14/h8-11,15-16H,2-7,12-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 287.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 95300977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).