[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone

C23H31N3O3 — CID 133119092

IUPAC[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CC[C@H](N2CCN(CCc3ccccc3)CC2)[C@@H](O)C1
InChIInChI=1S/C23H31N3O3/c1-18-9-16-29-22(18)23(28)26-11-8-20(21(27)17-26)25-14-12-24(13-15-25)10-7-19-5-3-2-4-6-19/h2-6,9,16,20-21,27H,7-8,10-15,17H2,1H3/t20-,21-/m0/s1
InChIKeyYLYADPWYYUFJQV-SFTDATJTSA-N
MW397.52 g/mol
LogP2.02
Rot. Bonds5

About [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone

[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 133119092) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone
PubChem CID133119092
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CC[C@H](N2CCN(CCc3ccccc3)CC2)[C@@H](O)C1
InChIInChI=1S/C23H31N3O3/c1-18-9-16-29-22(18)23(28)26-11-8-20(21(27)17-26)25-14-12-24(13-15-25)10-7-19-5-3-2-4-6-19/h2-6,9,16,20-21,27H,7-8,10-15,17H2,1H3/t20-,21-/m0/s1
InChIKeyYLYADPWYYUFJQV-SFTDATJTSA-N
XLogP2.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

furan-3-yl-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 30728450
(3-methylfuran-2-yl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316106
(3-methylfuran-2-yl)-[4-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316109
(4-benzylpiperazin-1-yl)-(3-methylfuran-2-yl)methanone
CID 110695645
(3R,4R)-1-(furan-3-ylmethyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29085357
(3S,4S)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 133134867
4-benzyl-3-ethyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035
(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29023638
(3-chloropiperidin-1-yl)-(3-methylfuran-2-yl)methanone
CID 63393139
[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 95346651
[3-ethyl-4-(methylamino)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 114506554
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylfuran-2-yl)methanone
CID 98894959

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone (CID 133119092) is [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CC[C@H](N2CCN(CCc3ccccc3)CC2)[C@@H](O)C1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is YLYADPWYYUFJQV-SFTDATJTSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18-9-16-29-22(18)23(28)26-11-8-20(21(27)17-26)25-14-12-24(13-15-25)10-7-19-5-3-2-4-6-19/h2-6,9,16,20-21,27H,7-8,10-15,17H2,1H3/t20-,21-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 397.52 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 133119092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).