(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol

C22H30N4O2 — CID 129458176

IUPAC(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3ccc(OCc4ccccn4)cc3)C[C@@H]2O)CC1
InChIInChI=1S/C22H30N4O2/c1-24-10-12-26(13-11-24)21-15-25(16-22(21)27)14-18-5-7-20(8-6-18)28-17-19-4-2-3-9-23-19/h2-9,21-22,27H,10-17H2,1H3/t21-,22-/m0/s1
InChIKeySFFISNIRCQNIQF-VXKWHMMOSA-N
MW382.51 g/mol
LogP1.45
Rot. Bonds6

About (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol

(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 129458176) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
PubChem CID129458176
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3ccc(OCc4ccccn4)cc3)C[C@@H]2O)CC1
InChIInChI=1S/C22H30N4O2/c1-24-10-12-26(13-11-24)21-15-25(16-22(21)27)14-18-5-7-20(8-6-18)28-17-19-4-2-3-9-23-19/h2-9,21-22,27H,10-17H2,1H3/t21-,22-/m0/s1
InChIKeySFFISNIRCQNIQF-VXKWHMMOSA-N
XLogP1.45
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-(dimethylamino)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129454913
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 133127360
[1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 110908637
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664274
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
4-ethyl-2-methyl-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine
CID 126812748
(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97160029
4-(4-methylphenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol
CID 46965816
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 56711504
2-[[4-(pyrazol-1-ylmethyl)phenoxy]methyl]pyridine
CID 141170950
1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129453387

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol (CID 129458176) is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol is CN1CCN([C@H]2CN(Cc3ccc(OCc4ccccn4)cc3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is SFFISNIRCQNIQF-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24-10-12-26(13-11-24)21-15-25(16-22(21)27)14-18-5-7-20(8-6-18)28-17-19-4-2-3-9-23-19/h2-9,21-22,27H,10-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol?
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 382.51 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129458176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).