N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide

C39H52ClN3O8 — CID 140792941

About N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide

N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide (PubChem CID 140792941) has the molecular formula C39H52ClN3O8 and a molecular weight of 726.31 g/mol. Its IUPAC name is N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide.

Molecular Properties

• Compound Name: N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
• PubChem CID: 140792941
• Molecular Formula: C39H52ClN3O8
• Molecular Weight: 726.31 g/mol
• Exact Mass: 725.34
• IUPAC Name: N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
• SMILES: CC(CCCN(CCCCO)C(=O)C(O)C(O)C(O)C(O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C39H52ClN3O8/c1-25(7-6-19-43(18-4-5-20-44)38(50)37(49)36(48)35(47)33(46)24-45)26-10-13-32(40)27(21-26)22-42-39(15-16-39)31-23-41-17-14-29(31)30-8-2-3-9-34(30)51-28-11-12-28/h2-3,8-10,13-14,17,21,23,25,28,33,35-37,42,44-49H,4-7,11-12,15-16,18-20,22,24H2,1H3
• InChIKey: QAYLRLDAVXHPPR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 175.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.31
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	7
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 N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?

The IUPAC name of N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide (CID 140792941) is N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide.

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

The canonical SMILES for N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide is CC(CCCN(CCCCO)C(=O)C(O)C(O)C(O)C(O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

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

The InChIKey is QAYLRLDAVXHPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN3O8/c1-25(7-6-19-43(18-4-5-20-44)38(50)37(49)36(48)35(47)33(46)24-45)26-10-13-32(40)27(21-26)22-42-39(15-16-39)31-23-41-17-14-29(31)30-8-2-3-9-34(30)51-28-11-12-28/h2-3,8-10,13-14,17,21,23,25,28,33,35-37,42,44-49H,4-7,11-12,15-16,18-20,22,24H2,1H3.

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

N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide has a molecular weight of 726.31 g/mol, XLogP of 3.64, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide is sourced from PubChem (CID 140792941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).