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

C23H31NO5 — CID 157013076

IUPAC[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(COc3ccc(C)cc3)c(C)o2)CC[C@H]1O
InChIInChI=1S/C23H31NO5/c1-4-10-23(15-25)14-24(11-9-21(23)26)22(27)20-12-18(17(3)29-20)13-28-19-7-5-16(2)6-8-19/h5-8,12,21,25-26H,4,9-11,13-15H2,1-3H3/t21-,23+/m1/s1
InChIKeyFZXHWBQJIUHPOS-GGAORHGYSA-N
MW401.50 g/mol
LogP3.46
Rot. Bonds7

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

[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 157013076) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
PubChem CID157013076
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(COc3ccc(C)cc3)c(C)o2)CC[C@H]1O
InChIInChI=1S/C23H31NO5/c1-4-10-23(15-25)14-24(11-9-21(23)26)22(27)20-12-18(17(3)29-20)13-28-19-7-5-16(2)6-8-19/h5-8,12,21,25-26H,4,9-11,13-15H2,1-3H3/t21-,23+/m1/s1
InChIKeyFZXHWBQJIUHPOS-GGAORHGYSA-N
XLogP3.46
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
CID 163317511
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 155506478
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 157019557
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 157012803
[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]methanone
CID 157016662
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone (CID 157013076) is [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone is CCC[C@@]1(CO)CN(C(=O)c2cc(COc3ccc(C)cc3)c(C)o2)CC[C@H]1O.
What is the InChIKey of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is FZXHWBQJIUHPOS-GGAORHGYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-4-10-23(15-25)14-24(11-9-21(23)26)22(27)20-12-18(17(3)29-20)13-28-19-7-5-16(2)6-8-19/h5-8,12,21,25-26H,4,9-11,13-15H2,1-3H3/t21-,23+/m1/s1.
What are the key properties of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone?
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 401.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 157013076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).