1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea

C23H35N5O5 — CID 40781623

IUPAC1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)NC1CCCCC1
InChIInChI=1S/C23H35N5O5/c29-20(28-12-10-27(11-13-28)19-8-4-5-9-24-19)14-17-21(30)22(31)18(33-17)15-25-23(32)26-16-6-2-1-3-7-16/h4-5,8-9,16-18,21-22,30-31H,1-3,6-7,10-15H2,(H2,25,26,32)/t17-,18+,21-,22+/m0/s1
InChIKeyVYMRPJFYDCCNGX-GKJHBJHPSA-N
MW461.56 g/mol
LogP0.24
Rot. Bonds6

About 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea

1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea (PubChem CID 40781623) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea
PubChem CID40781623
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Name1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)NC1CCCCC1
InChIInChI=1S/C23H35N5O5/c29-20(28-12-10-27(11-13-28)19-8-4-5-9-24-19)14-17-21(30)22(31)18(33-17)15-25-23(32)26-16-6-2-1-3-7-16/h4-5,8-9,16-18,21-22,30-31H,1-3,6-7,10-15H2,(H2,25,26,32)/t17-,18+,21-,22+/m0/s1
InChIKeyVYMRPJFYDCCNGX-GKJHBJHPSA-N
XLogP0.24
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea (CID 40781623) is 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea?
The InChIKey is VYMRPJFYDCCNGX-GKJHBJHPSA-N. The full InChI is InChI=1S/C23H35N5O5/c29-20(28-12-10-27(11-13-28)19-8-4-5-9-24-19)14-17-21(30)22(31)18(33-17)15-25-23(32)26-16-6-2-1-3-7-16/h4-5,8-9,16-18,21-22,30-31H,1-3,6-7,10-15H2,(H2,25,26,32)/t17-,18+,21-,22+/m0/s1.
What are the key properties of 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea has a molecular weight of 461.56 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea is sourced from PubChem (CID 40781623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).