1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea

C38H51N3O8 — CID 175607698

About 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea

1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea (PubChem CID 175607698) has the molecular formula C38H51N3O8 and a molecular weight of 677.84 g/mol. Its IUPAC name is 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea.

Molecular Properties

• Compound Name: 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
• PubChem CID: 175607698
• Molecular Formula: C38H51N3O8
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.37
• IUPAC Name: 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
• SMILES: Cc1ccc(C(C)CCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
• InChI: InChI=1S/C38H51N3O8/c1-24(7-5-6-17-40-37(47)41-21-32(43)35(45)36(46)33(44)22-42)26-11-10-25(2)27(19-26)23-48-38(15-16-38)31-20-39-18-14-29(31)30-8-3-4-9-34(30)49-28-12-13-28/h3-4,8-11,14,18-20,24,28,32-33,35-36,42-46H,5-7,12-13,15-17,21-23H2,1-2H3,(H2,40,41,47)
• InChIKey: CPPOPKRCRIPURS-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 173.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	3.81
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-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

The IUPAC name of 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea (CID 175607698) is 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea.

What is the SMILES notation for 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

The canonical SMILES for 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea is Cc1ccc(C(C)CCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1.

What is the InChIKey of 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

The InChIKey is CPPOPKRCRIPURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O8/c1-24(7-5-6-17-40-37(47)41-21-32(43)35(45)36(46)33(44)22-42)26-11-10-25(2)27(19-26)23-48-38(15-16-38)31-20-39-18-14-29(31)30-8-3-4-9-34(30)49-28-12-13-28/h3-4,8-11,14,18-20,24,28,32-33,35-36,42-46H,5-7,12-13,15-17,21-23H2,1-2H3,(H2,40,41,47).

What are the key properties of 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea has a molecular weight of 677.84 g/mol, XLogP of 3.81, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]hexyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea is sourced from PubChem (CID 175607698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).