1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea

C20H31N3O5 — CID 162796958

IUPAC1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N2CCC(C)CC2)c1
InChIInChI=1S/C20H31N3O5/c1-13-6-8-23(9-7-13)18-16(28-17(12-24)19(18)25)11-21-20(26)22-14-4-3-5-15(10-14)27-2/h3-5,10,13,16-19,24-25H,6-9,11-12H2,1-2H3,(H2,21,22,26)/t16-,17+,18-,19-/m1/s1
InChIKeyHKQRUMOECLZZNK-FCGDIQPGSA-N
MW393.48 g/mol
LogP1.04
Rot. Bonds6

About 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea

1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 162796958) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID162796958
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N2CCC(C)CC2)c1
InChIInChI=1S/C20H31N3O5/c1-13-6-8-23(9-7-13)18-16(28-17(12-24)19(18)25)11-21-20(26)22-14-4-3-5-15(10-14)27-2/h3-5,10,13,16-19,24-25H,6-9,11-12H2,1-2H3,(H2,21,22,26)/t16-,17+,18-,19-/m1/s1
InChIKeyHKQRUMOECLZZNK-FCGDIQPGSA-N
XLogP1.04
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]urea
CID 74578491
1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 74577922
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118812
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 28962064
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118779
1-(3-chlorophenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 74578190
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118680
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea;hydrochloride
CID 146118645
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 163056883
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]furan-2-carboxamide
CID 74578465
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118593
1-(3-chlorophenyl)-3-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]urea
CID 162796901

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea (CID 162796958) is 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N2CCC(C)CC2)c1.
What is the InChIKey of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is HKQRUMOECLZZNK-FCGDIQPGSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13-6-8-23(9-7-13)18-16(28-17(12-24)19(18)25)11-21-20(26)22-14-4-3-5-15(10-14)27-2/h3-5,10,13,16-19,24-25H,6-9,11-12H2,1-2H3,(H2,21,22,26)/t16-,17+,18-,19-/m1/s1.
What are the key properties of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 393.48 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 162796958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).