5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide

C39H50Cl2N2O9 — CID 175607904

About 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide

5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (PubChem CID 175607904) has the molecular formula C39H50Cl2N2O9 and a molecular weight of 761.74 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.

Molecular Properties

• Compound Name: 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
• PubChem CID: 175607904
• Molecular Formula: C39H50Cl2N2O9
• Molecular Weight: 761.74 g/mol
• Exact Mass: 760.29
• IUPAC Name: 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
• SMILES: COCCCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
• InChI: InChI=1S/C39H50Cl2N2O9/c1-50-18-6-17-43(22-33(45)37(48)38(49)34(46)23-44)36(47)10-5-2-7-25-19-32(41)26(20-31(25)40)24-51-39(14-15-39)30-21-42-16-13-28(30)29-8-3-4-9-35(29)52-27-11-12-27/h3-4,8-9,13,16,19-21,27,33-34,37-38,44-46,48-49H,2,5-7,10-12,14-15,17-18,22-24H2,1H3
• InChIKey: ALBPCOJDHHJPHH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 162.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The IUPAC name of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (CID 175607904) is 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.

What is the SMILES notation for 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The canonical SMILES for 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is COCCCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.

What is the InChIKey of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The InChIKey is ALBPCOJDHHJPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50Cl2N2O9/c1-50-18-6-17-43(22-33(45)37(48)38(49)34(46)23-44)36(47)10-5-2-7-25-19-32(41)26(20-31(25)40)24-51-39(14-15-39)30-21-42-16-13-28(30)29-8-3-4-9-35(29)52-27-11-12-27/h3-4,8-9,13,16,19-21,27,33-34,37-38,44-46,48-49H,2,5-7,10-12,14-15,17-18,22-24H2,1H3.

What are the key properties of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide has a molecular weight of 761.74 g/mol, XLogP of 4.82, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is sourced from PubChem (CID 175607904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).