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

C23H31N5O5 — CID 28962064

IUPAC1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-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]2N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H31N5O5/c1-32-17-6-4-5-16(13-17)26-23(31)25-14-18-21(22(30)19(15-29)33-18)28-11-9-27(10-12-28)20-7-2-3-8-24-20/h2-8,13,18-19,21-22,29-30H,9-12,14-15H2,1H3,(H2,25,26,31)/t18-,19+,21+,22-/m1/s1
InChIKeyZFCQWCWXVSINKE-XMGTWHOFSA-N
MW457.53 g/mol
LogP0.52
Rot. Bonds7

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

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 28962064) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID28962064
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-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]2N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H31N5O5/c1-32-17-6-4-5-16(13-17)26-23(31)25-14-18-21(22(30)19(15-29)33-18)28-11-9-27(10-12-28)20-7-2-3-8-24-20/h2-8,13,18-19,21-22,29-30H,9-12,14-15H2,1H3,(H2,25,26,31)/t18-,19+,21+,22-/m1/s1
InChIKeyZFCQWCWXVSINKE-XMGTWHOFSA-N
XLogP0.52
TPSA119.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

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,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 162796958
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-(3,5-dimethoxyphenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]urea
CID 74578491
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-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093
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
N-(3-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5014292
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea;hydrochloride
CID 146118645
1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 74451379

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 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) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-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]2N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is ZFCQWCWXVSINKE-XMGTWHOFSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-32-17-6-4-5-16(13-17)26-23(31)25-14-18-21(22(30)19(15-29)33-18)28-11-9-27(10-12-28)20-7-2-3-8-24-20/h2-8,13,18-19,21-22,29-30H,9-12,14-15H2,1H3,(H2,25,26,31)/t18-,19+,21+,22-/m1/s1.
What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 457.53 g/mol, XLogP of 0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 28962064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).