N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

C36H44Cl2N2O9 — CID 140792910

IUPACN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
SMILESO=C(C(O)C(O)C(O)C(O)CO)N(CCO)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C36H44Cl2N2O9/c37-28-18-23(21-48-36(11-12-36)27-19-39-13-10-25(27)26-6-1-2-7-31(26)49-24-8-9-24)29(38)17-22(28)5-3-4-14-40(15-16-41)35(47)34(46)33(45)32(44)30(43)20-42/h1-2,6-7,10,13,17-19,24,30,32-34,41-46H,3-5,8-9,11-12,14-16,20-21H2
InChIKeyZJXBRDCLXHWUOT-UHFFFAOYSA-N
MW719.66 g/mol
LogP3.38
Rot. Bonds19

About N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide (PubChem CID 140792910) has the molecular formula C36H44Cl2N2O9 and a molecular weight of 719.66 g/mol. Its IUPAC name is N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide.

Molecular Properties

Compound NameN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
PubChem CID140792910
Molecular FormulaC36H44Cl2N2O9
Molecular Weight719.66 g/mol
Exact Mass718.24
IUPAC NameN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
SMILESO=C(C(O)C(O)C(O)C(O)CO)N(CCO)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C36H44Cl2N2O9/c37-28-18-23(21-48-36(11-12-36)27-19-39-13-10-25(27)26-6-1-2-7-31(26)49-24-8-9-24)29(38)17-22(28)5-3-4-14-40(15-16-41)35(47)34(46)33(45)32(44)30(43)20-42/h1-2,6-7,10,13,17-19,24,30,32-34,41-46H,3-5,8-9,11-12,14-16,20-21H2
InChIKeyZJXBRDCLXHWUOT-UHFFFAOYSA-N
XLogP3.38
TPSA173.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.66
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide?
The IUPAC name of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide (CID 140792910) is N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide.
What is the SMILES notation for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide?
The canonical SMILES for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide is O=C(C(O)C(O)C(O)C(O)CO)N(CCO)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.
What is the InChIKey of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide?
The InChIKey is ZJXBRDCLXHWUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N2O9/c37-28-18-23(21-48-36(11-12-36)27-19-39-13-10-25(27)26-6-1-2-7-31(26)49-24-8-9-24)29(38)17-22(28)5-3-4-14-40(15-16-41)35(47)34(46)33(45)32(44)30(43)20-42/h1-2,6-7,10,13,17-19,24,30,32-34,41-46H,3-5,8-9,11-12,14-16,20-21H2.
What are the key properties of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide?
N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide has a molecular weight of 719.66 g/mol, XLogP of 3.38, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide is sourced from PubChem (CID 140792910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).