(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol

C20H33N3O4 — CID 28962011

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(C)C)CC1
InChIInChI=1S/C20H33N3O4/c1-14(2)21-12-17-19(20(25)18(13-24)27-17)23-10-8-22(9-11-23)15-6-4-5-7-16(15)26-3/h4-7,14,17-21,24-25H,8-13H2,1-3H3/t17-,18+,19+,20-/m1/s1
InChIKeyGGNVTTSWGYFEIM-FUMNGEBKSA-N
MW379.50 g/mol
LogP0.30
Rot. Bonds7

About (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol (PubChem CID 28962011) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol
PubChem CID28962011
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(C)C)CC1
InChIInChI=1S/C20H33N3O4/c1-14(2)21-12-17-19(20(25)18(13-24)27-17)23-10-8-22(9-11-23)15-6-4-5-7-16(15)26-3/h4-7,14,17-21,24-25H,8-13H2,1-3H3/t17-,18+,19+,20-/m1/s1
InChIKeyGGNVTTSWGYFEIM-FUMNGEBKSA-N
XLogP0.30
TPSA77.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol (CID 28962011) is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol is COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(C)C)CC1.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The InChIKey is GGNVTTSWGYFEIM-FUMNGEBKSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-14(2)21-12-17-19(20(25)18(13-24)27-17)23-10-8-22(9-11-23)15-6-4-5-7-16(15)26-3/h4-7,14,17-21,24-25H,8-13H2,1-3H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol has a molecular weight of 379.50 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(propan-2-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 28962011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).