1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

C21H34N4O2 — CID 72854648

IUPAC1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cccnc3)C[C@H]2CCCO)CC1
InChIInChI=1S/C21H34N4O2/c1-23-11-13-24(14-12-23)20-8-10-25(17-19(20)5-3-15-26)21(27)7-6-18-4-2-9-22-16-18/h2,4,9,16,19-20,26H,3,5-8,10-15,17H2,1H3/t19-,20+/m1/s1
InChIKeyCFRFNJLAIIZKMH-UXHICEINSA-N
MW374.53 g/mol
LogP1.25
Rot. Bonds7

About 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 72854648) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID72854648
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cccnc3)C[C@H]2CCCO)CC1
InChIInChI=1S/C21H34N4O2/c1-23-11-13-24(14-12-23)20-8-10-25(17-19(20)5-3-15-26)21(27)7-6-18-4-2-9-22-16-18/h2,4,9,16,19-20,26H,3,5-8,10-15,17H2,1H3/t19-,20+/m1/s1
InChIKeyCFRFNJLAIIZKMH-UXHICEINSA-N
XLogP1.25
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 133118740
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone
CID 72847968
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
CID 172666459
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 72903051
2-(4-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 72922369
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 72854648) is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is CN1CCN([C@H]2CCN(C(=O)CCc3cccnc3)C[C@H]2CCCO)CC1.
What is the InChIKey of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is CFRFNJLAIIZKMH-UXHICEINSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-23-11-13-24(14-12-23)20-8-10-25(17-19(20)5-3-15-26)21(27)7-6-18-4-2-9-22-16-18/h2,4,9,16,19-20,26H,3,5-8,10-15,17H2,1H3/t19-,20+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 374.53 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 72854648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).