1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride

C23H31Cl3N4O4 — CID 146118593

IUPAC1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O4.2ClH/c24-16-5-4-6-17(13-16)26-23(31)25-14-19-21(22(30)20(15-29)32-19)28-11-9-27(10-12-28)18-7-2-1-3-8-18;;/h1-8,13,19-22,29-30H,9-12,14-15H2,(H2,25,26,31);2*1H/t19-,20+,21+,22-;;/m1../s1
InChIKeyBKSYUYGZEOOZIC-XDYMKLPLSA-N
MW533.88 g/mol
LogP2.62
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride

1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride (PubChem CID 146118593) has the molecular formula C23H31Cl3N4O4 and a molecular weight of 533.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
PubChem CID146118593
Molecular FormulaC23H31Cl3N4O4
Molecular Weight533.88 g/mol
Exact Mass532.14
IUPAC Name1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O4.2ClH/c24-16-5-4-6-17(13-16)26-23(31)25-14-19-21(22(30)20(15-29)32-19)28-11-9-27(10-12-28)18-7-2-1-3-8-18;;/h1-8,13,19-22,29-30H,9-12,14-15H2,(H2,25,26,31);2*1H/t19-,20+,21+,22-;;/m1../s1
InChIKeyBKSYUYGZEOOZIC-XDYMKLPLSA-N
XLogP2.62
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.88
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-chlorophenyl)-3-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]urea
CID 162796889
1-(3-chlorophenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 74578190
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea;hydrochloride
CID 146118645
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118605
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea
CID 28961556
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-[[(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
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 74577922
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride?
The IUPAC name of 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) is 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride is Cl.Cl.O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride?
The InChIKey is BKSYUYGZEOOZIC-XDYMKLPLSA-N. The full InChI is InChI=1S/C23H29ClN4O4.2ClH/c24-16-5-4-6-17(13-16)26-23(31)25-14-19-21(22(30)20(15-29)32-19)28-11-9-27(10-12-28)18-7-2-1-3-8-18;;/h1-8,13,19-22,29-30H,9-12,14-15H2,(H2,25,26,31);2*1H/t19-,20+,21+,22-;;/m1../s1.
What are the key properties of 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride?
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride has a molecular weight of 533.88 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride is sourced from PubChem (CID 146118593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).