1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C35H43Cl2N3O9 — CID 129241544

IUPAC1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESO=C(NCCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3COC3)CC2)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H43Cl2N3O9/c36-27-14-22(28(37)13-21(27)5-3-4-11-39-34(46)40-16-29(42)32(44)33(45)30(43)17-41)18-48-35(9-10-35)26-15-38-12-8-24(26)25-6-1-2-7-31(25)49-23-19-47-20-23/h1-2,6-8,12-15,23,29-30,32-33,41-45H,3-5,9-11,16-20H2,(H2,39,40,46)/t29-,30+,32+,33+/m0/s1
InChIKeyFKFXYZOHODSYGA-GITOVDKFSA-N
MW720.65 g/mol
LogP3.10
Rot. Bonds18

About 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241544) has the molecular formula C35H43Cl2N3O9 and a molecular weight of 720.65 g/mol. Its IUPAC name is 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID129241544
Molecular FormulaC35H43Cl2N3O9
Molecular Weight720.65 g/mol
Exact Mass719.24
IUPAC Name1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESO=C(NCCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3COC3)CC2)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H43Cl2N3O9/c36-27-14-22(28(37)13-21(27)5-3-4-11-39-34(46)40-16-29(42)32(44)33(45)30(43)17-41)18-48-35(9-10-35)26-15-38-12-8-24(26)25-6-1-2-7-31(25)49-23-19-47-20-23/h1-2,6-8,12-15,23,29-30,32-33,41-45H,3-5,9-11,16-20H2,(H2,39,40,46)/t29-,30+,32+,33+/m0/s1
InChIKeyFKFXYZOHODSYGA-GITOVDKFSA-N
XLogP3.10
TPSA182.86 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.65
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241544) is 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is O=C(NCCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3COC3)CC2)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is FKFXYZOHODSYGA-GITOVDKFSA-N. The full InChI is InChI=1S/C35H43Cl2N3O9/c36-27-14-22(28(37)13-21(27)5-3-4-11-39-34(46)40-16-29(42)32(44)33(45)30(43)17-41)18-48-35(9-10-35)26-15-38-12-8-24(26)25-6-1-2-7-31(25)49-23-19-47-20-23/h1-2,6-8,12-15,23,29-30,32-33,41-45H,3-5,9-11,16-20H2,(H2,39,40,46)/t29-,30+,32+,33+/m0/s1.
What are the key properties of 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 720.65 g/mol, XLogP of 3.10, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).