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

C37H48ClN3O7 — CID 175607758

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

6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide (PubChem CID 175607758) has the molecular formula C37H48ClN3O7 and a molecular weight of 682.26 g/mol. Its IUPAC name is 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide.

Molecular Properties

• Compound Name: 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
• PubChem CID: 175607758
• Molecular Formula: C37H48ClN3O7
• Molecular Weight: 682.26 g/mol
• Exact Mass: 681.32
• IUPAC Name: 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
• SMILES: CC(CCCCC(=O)NCC(O)C(O)C(O)C(O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C37H48ClN3O7/c1-23(6-2-5-9-34(45)40-21-31(43)35(46)36(47)32(44)22-42)24-10-13-30(38)25(18-24)19-41-37(15-16-37)29-20-39-17-14-27(29)28-7-3-4-8-33(28)48-26-11-12-26/h3-4,7-8,10,13-14,17-18,20,23,26,31-32,35-36,41-44,46-47H,2,5-6,9,11-12,15-16,19,21-22H2,1H3,(H,40,45)
• InChIKey: SBPSOGDSZQCLSX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 164.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.26
LogP ≤ 5	3.94
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 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide?

The IUPAC name of 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide (CID 175607758) is 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide.

What is the SMILES notation for 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide?

The canonical SMILES for 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide is CC(CCCCC(=O)NCC(O)C(O)C(O)C(O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

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

The InChIKey is SBPSOGDSZQCLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClN3O7/c1-23(6-2-5-9-34(45)40-21-31(43)35(46)36(47)32(44)22-42)24-10-13-30(38)25(18-24)19-41-37(15-16-37)29-20-39-17-14-27(29)28-7-3-4-8-33(28)48-26-11-12-26/h3-4,7-8,10,13-14,17-18,20,23,26,31-32,35-36,41-44,46-47H,2,5-6,9,11-12,15-16,19,21-22H2,1H3,(H,40,45).

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

6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide has a molecular weight of 682.26 g/mol, XLogP of 3.94, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide is sourced from PubChem (CID 175607758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).