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

C35H44ClN3O8 — CID 129241798

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

1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241798) has the molecular formula C35H44ClN3O8 and a molecular weight of 670.20 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• PubChem CID: 129241798
• Molecular Formula: C35H44ClN3O8
• Molecular Weight: 670.20 g/mol
• Exact Mass: 669.28
• IUPAC Name: 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• SMILES: O=C(NCCCCc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C35H44ClN3O8/c36-28-11-8-22(5-3-4-15-38-34(45)39-19-29(41)32(43)33(44)30(42)20-40)17-23(28)21-46-35(13-14-35)27-18-37-16-12-25(27)26-6-1-2-7-31(26)47-24-9-10-24/h1-2,6-8,11-12,16-18,24,29-30,32-33,40-44H,3-5,9-10,13-15,19-21H2,(H2,38,39,45)/t29-,30+,32+,33+/m0/s1
• InChIKey: NOJHVQNMVOKLHF-GITOVDKFSA-N
• XLogP: 3.21
• TPSA: 173.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.20
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The IUPAC name of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241798) is 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-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-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The canonical SMILES for 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is O=C(NCCCCc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The InChIKey is NOJHVQNMVOKLHF-GITOVDKFSA-N. The full InChI is InChI=1S/C35H44ClN3O8/c36-28-11-8-22(5-3-4-15-38-34(45)39-19-29(41)32(43)33(44)30(42)20-40)17-23(28)21-46-35(13-14-35)27-18-37-16-12-25(27)26-6-1-2-7-31(26)47-24-9-10-24/h1-2,6-8,11-12,16-18,24,29-30,32-33,40-44H,3-5,9-10,13-15,19-21H2,(H2,38,39,45)/t29-,30+,32+,33+/m0/s1.

What are the key properties of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 670.20 g/mol, XLogP of 3.21, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).