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

C36H46ClN3O8 — CID 129241758

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

1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (PubChem CID 129241758) has the molecular formula C36H46ClN3O8 and a molecular weight of 684.23 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
• PubChem CID: 129241758
• Molecular Formula: C36H46ClN3O8
• Molecular Weight: 684.23 g/mol
• Exact Mass: 683.30
• IUPAC Name: 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
• SMILES: Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C36H46ClN3O8/c1-22-16-24(29(37)17-23(22)6-4-5-14-39-35(46)40-30(19-41)33(44)34(45)31(43)20-42)21-47-36(12-13-36)28-18-38-15-11-26(28)27-7-2-3-8-32(27)48-25-9-10-25/h2-3,7-8,11,15-18,25,30-31,33-34,41-45H,4-6,9-10,12-14,19-21H2,1H3,(H2,39,40,46)/t30-,31+,33+,34+/m0/s1
• InChIKey: CQNSLESTYNTUEL-WVBWOMQXSA-N
• XLogP: 3.52
• TPSA: 173.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.23
LogP ≤ 5	3.52
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-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?

The IUPAC name of 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (CID 129241758) is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

What is the SMILES notation for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?

The canonical SMILES for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO.

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

The InChIKey is CQNSLESTYNTUEL-WVBWOMQXSA-N. The full InChI is InChI=1S/C36H46ClN3O8/c1-22-16-24(29(37)17-23(22)6-4-5-14-39-35(46)40-30(19-41)33(44)34(45)31(43)20-42)21-47-36(12-13-36)28-18-38-15-11-26(28)27-7-2-3-8-32(27)48-25-9-10-25/h2-3,7-8,11,15-18,25,30-31,33-34,41-45H,4-6,9-10,12-14,19-21H2,1H3,(H2,39,40,46)/t30-,31+,33+,34+/m0/s1.

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

1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea has a molecular weight of 684.23 g/mol, XLogP of 3.52, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is sourced from PubChem (CID 129241758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).