(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one

C15H23N3O — CID 124587850

IUPAC(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESCN[C@H]1CCCN(C(=O)C[C@H](C)c2ccncc2)C1
InChIInChI=1S/C15H23N3O/c1-12(13-5-7-17-8-6-13)10-15(19)18-9-3-4-14(11-18)16-2/h5-8,12,14,16H,3-4,9-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyAVDUARDJTFIVCW-JSGCOSHPSA-N
MW261.37 g/mol
LogP1.79
Rot. Bonds4

About (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one

(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one (PubChem CID 124587850) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
PubChem CID124587850
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESCN[C@H]1CCCN(C(=O)C[C@H](C)c2ccncc2)C1
InChIInChI=1S/C15H23N3O/c1-12(13-5-7-17-8-6-13)10-15(19)18-9-3-4-14(11-18)16-2/h5-8,12,14,16H,3-4,9-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyAVDUARDJTFIVCW-JSGCOSHPSA-N
XLogP1.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146575
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124587837
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
1-[3-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)pentan-1-one
CID 119488071
1-(3-methylpiperidin-1-yl)-3-pyridin-3-ylbutan-1-one
CID 110649410
1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 119491030
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The IUPAC name of (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one (CID 124587850) is (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one is CN[C@H]1CCCN(C(=O)C[C@H](C)c2ccncc2)C1.
What is the InChIKey of (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The InChIKey is AVDUARDJTFIVCW-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H23N3O/c1-12(13-5-7-17-8-6-13)10-15(19)18-9-3-4-14(11-18)16-2/h5-8,12,14,16H,3-4,9-11H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one?
(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one has a molecular weight of 261.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 124587850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).