[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

C18H31N3O2 — CID 86284628

IUPAC[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](N(C)C)[C@H](CCCO)C2)c(C)n1C
InChIInChI=1S/C18H31N3O2/c1-13-11-16(14(2)20(13)5)18(23)21-9-8-17(19(3)4)15(12-21)7-6-10-22/h11,15,17,22H,6-10,12H2,1-5H3/t15-,17+/m1/s1
InChIKeySRMPANHVMPTYEC-WBVHZDCISA-N
MW321.46 g/mol
LogP1.81
Rot. Bonds5

About [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (PubChem CID 86284628) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
PubChem CID86284628
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](N(C)C)[C@H](CCCO)C2)c(C)n1C
InChIInChI=1S/C18H31N3O2/c1-13-11-16(14(2)20(13)5)18(23)21-9-8-17(19(3)4)15(12-21)7-6-10-22/h11,15,17,22H,6-10,12H2,1-5H3/t15-,17+/m1/s1
InChIKeySRMPANHVMPTYEC-WBVHZDCISA-N
XLogP1.81
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone with MolForge

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Related Compounds

(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 133123724
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 72888524
(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 72917623
(4-methylpiperidin-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 110691230
[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 133120193
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 72868339
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 70745693
(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 9183186
3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 72838999
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 70748471
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (CID 86284628) is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@H](N(C)C)[C@H](CCCO)C2)c(C)n1C.
What is the InChIKey of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The InChIKey is SRMPANHVMPTYEC-WBVHZDCISA-N. The full InChI is InChI=1S/C18H31N3O2/c1-13-11-16(14(2)20(13)5)18(23)21-9-8-17(19(3)4)15(12-21)7-6-10-22/h11,15,17,22H,6-10,12H2,1-5H3/t15-,17+/m1/s1.
What are the key properties of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone has a molecular weight of 321.46 g/mol, XLogP of 1.81, 5 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]-(1,2,5-trimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 86284628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).