[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone

C21H33N3O2 — CID 72888524

IUPAC[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]1CCCO
InChIInChI=1S/C21H33N3O2/c1-22(2)20-11-14-24(16-18(20)6-5-15-25)21(26)17-7-9-19(10-8-17)23-12-3-4-13-23/h7-10,18,20,25H,3-6,11-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyZDOMPMZYKYTQAX-QUCCMNQESA-N
MW359.51 g/mol
LogP2.45
Rot. Bonds6

About [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone

[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 72888524) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
PubChem CID72888524
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]1CCCO
InChIInChI=1S/C21H33N3O2/c1-22(2)20-11-14-24(16-18(20)6-5-15-25)21(26)17-7-9-19(10-8-17)23-12-3-4-13-23/h7-10,18,20,25H,3-6,11-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyZDOMPMZYKYTQAX-QUCCMNQESA-N
XLogP2.45
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone with MolForge

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Related Compounds

(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 72917623
[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 133120193
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 133123724
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 110022880
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 72868339
(2-ethylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110619094
(3R,4S)-4-hydroxy-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 164688368
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133111817

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone (CID 72888524) is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]1CCCO.
What is the InChIKey of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is ZDOMPMZYKYTQAX-QUCCMNQESA-N. The full InChI is InChI=1S/C21H33N3O2/c1-22(2)20-11-14-24(16-18(20)6-5-15-25)21(26)17-7-9-19(10-8-17)23-12-3-4-13-23/h7-10,18,20,25H,3-6,11-16H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 359.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 72888524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).