2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone

C17H26N4O2 — CID 167952632

IUPAC2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCC(Nc3ccncc3)CC2)[C@H](O)C1
InChIInChI=1S/C17H26N4O2/c1-20-11-13(16(22)12-20)10-17(23)21-8-4-15(5-9-21)19-14-2-6-18-7-3-14/h2-3,6-7,13,15-16,22H,4-5,8-12H2,1H3,(H,18,19)/t13-,16-/m1/s1
InChIKeyBXFMYJXYZRTGIG-CZUORRHYSA-N
MW318.42 g/mol
LogP0.80
Rot. Bonds4

About 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone

2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 167952632) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone
PubChem CID167952632
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCC(Nc3ccncc3)CC2)[C@H](O)C1
InChIInChI=1S/C17H26N4O2/c1-20-11-13(16(22)12-20)10-17(23)21-8-4-15(5-9-21)19-14-2-6-18-7-3-14/h2-3,6-7,13,15-16,22H,4-5,8-12H2,1H3,(H,18,19)/t13-,16-/m1/s1
InChIKeyBXFMYJXYZRTGIG-CZUORRHYSA-N
XLogP0.80
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethylpyrrolidin-3-yl)pyridin-4-amine
CID 131114952
[4-(pyridin-4-ylamino)piperidin-1-yl]-spiro[3.5]nonan-7-ylmethanone
CID 154870417
2-pyrazolo[1,5-a]pyridin-3-yl-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone
CID 166281873
2-[4-(pyridin-4-ylamino)piperidin-1-yl]acetonitrile
CID 63626617
ethyl 4-(pyridin-4-ylamino)cyclohexane-1-carboxylate
CID 115149176
N-[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]phenyl]propanamide
CID 75472607
2-cyclopentyl-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
CID 95107482
2-cyclopentyl-1-[(3R)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
CID 95107481
N-ethyl-3-(pyridin-3-ylamino)pyrrolidine-1-carboxamide
CID 53185412
1-[4-(4-methylanilino)piperidin-1-yl]ethanone
CID 5307205
1-(3-anilinoazetidin-1-yl)-2-(1-methylpiperidin-4-yl)oxyethanone
CID 154870055
1-[4-(4-imidazol-1-ylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 154750878

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone (CID 167952632) is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone is CN1C[C@@H](CC(=O)N2CCC(Nc3ccncc3)CC2)[C@H](O)C1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is BXFMYJXYZRTGIG-CZUORRHYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-20-11-13(16(22)12-20)10-17(23)21-8-4-15(5-9-21)19-14-2-6-18-7-3-14/h2-3,6-7,13,15-16,22H,4-5,8-12H2,1H3,(H,18,19)/t13-,16-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone?
2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 167952632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).