[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

C19H30N2O4 — CID 164691604

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESCCC[C@]1(CO)CCN(C(=O)c2ccc(CN3CCCC3)o2)C[C@H]1O
InChIInChI=1S/C19H30N2O4/c1-2-7-19(14-22)8-11-21(13-17(19)23)18(24)16-6-5-15(25-16)12-20-9-3-4-10-20/h5-6,17,22-23H,2-4,7-14H2,1H3/t17-,19-/m1/s1
InChIKeySQGAQJMGEDSJKV-IEBWSBKVSA-N
MW350.46 g/mol
LogP1.86
Rot. Bonds6

About [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (PubChem CID 164691604) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
PubChem CID164691604
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESCCC[C@]1(CO)CCN(C(=O)c2ccc(CN3CCCC3)o2)C[C@H]1O
InChIInChI=1S/C19H30N2O4/c1-2-7-19(14-22)8-11-21(13-17(19)23)18(24)16-6-5-15(25-16)12-20-9-3-4-10-20/h5-6,17,22-23H,2-4,7-14H2,1H3/t17-,19-/m1/s1
InChIKeySQGAQJMGEDSJKV-IEBWSBKVSA-N
XLogP1.86
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72850046
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 155499872
[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72859934
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 70713605
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
[1-(5-ethylfuran-2-carbonyl)piperidin-4-yl]-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]methanone
CID 126805898
[4-(dimethylamino)azepan-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 56897720
(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 125175679
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155498461

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (CID 164691604) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is CCC[C@]1(CO)CCN(C(=O)c2ccc(CN3CCCC3)o2)C[C@H]1O.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is SQGAQJMGEDSJKV-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-2-7-19(14-22)8-11-21(13-17(19)23)18(24)16-6-5-15(25-16)12-20-9-3-4-10-20/h5-6,17,22-23H,2-4,7-14H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 350.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 164691604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).