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

C36H45Cl2N3O7 — CID 175607834

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

5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (PubChem CID 175607834) has the molecular formula C36H45Cl2N3O7 and a molecular weight of 702.68 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.

Molecular Properties

• Compound Name: 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
• PubChem CID: 175607834
• Molecular Formula: C36H45Cl2N3O7
• Molecular Weight: 702.68 g/mol
• Exact Mass: 701.26
• IUPAC Name: 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
• SMILES: CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
• InChI: InChI=1S/C36H45Cl2N3O7/c1-41(20-30(43)34(46)35(47)31(44)21-42)33(45)9-5-2-6-22-16-29(38)23(17-28(22)37)18-40-36(13-14-36)27-19-39-15-12-25(27)26-7-3-4-8-32(26)48-24-10-11-24/h3-4,7-8,12,15-17,19,24,30-31,34-35,40,42-44,46-47H,2,5-6,9-11,13-14,18,20-21H2,1H3
• InChIKey: REBATSDIZKGIMD-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 155.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
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 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The IUPAC name of 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (CID 175607834) is 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-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]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?

The canonical SMILES for 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.

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

The InChIKey is REBATSDIZKGIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45Cl2N3O7/c1-41(20-30(43)34(46)35(47)31(44)21-42)33(45)9-5-2-6-22-16-29(38)23(17-28(22)37)18-40-36(13-14-36)27-19-39-15-12-25(27)26-7-3-4-8-32(26)48-24-10-11-24/h3-4,7-8,12,15-17,19,24,30-31,34-35,40,42-44,46-47H,2,5-6,9-11,13-14,18,20-21H2,1H3.

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

5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide has a molecular weight of 702.68 g/mol, XLogP of 3.98, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is sourced from PubChem (CID 175607834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).