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

C37H46Cl2N2O8 — CID 129241621

IUPAC5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C37H46Cl2N2O8/c1-2-41(20-31(43)35(46)36(47)32(44)21-42)34(45)10-6-3-7-23-17-30(39)24(18-29(23)38)22-48-37(14-15-37)28-19-40-16-13-26(28)27-8-4-5-9-33(27)49-25-11-12-25/h4-5,8-9,13,16-19,25,31-32,35-36,42-44,46-47H,2-3,6-7,10-12,14-15,20-22H2,1H3/t31-,32+,35+,36+/m0/s1
InChIKeySIYDDRPHUBYNOS-MIXYRFKRSA-N
MW717.69 g/mol
LogP4.80
Rot. Bonds19

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

5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (PubChem CID 129241621) has the molecular formula C37H46Cl2N2O8 and a molecular weight of 717.69 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.

Molecular Properties

Compound Name5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
PubChem CID129241621
Molecular FormulaC37H46Cl2N2O8
Molecular Weight717.69 g/mol
Exact Mass716.26
IUPAC Name5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C37H46Cl2N2O8/c1-2-41(20-31(43)35(46)36(47)32(44)21-42)34(45)10-6-3-7-23-17-30(39)24(18-29(23)38)22-48-37(14-15-37)28-19-40-16-13-26(28)27-8-4-5-9-33(27)49-25-11-12-25/h4-5,8-9,13,16-19,25,31-32,35-36,42-44,46-47H,2-3,6-7,10-12,14-15,20-22H2,1H3/t31-,32+,35+,36+/m0/s1
InChIKeySIYDDRPHUBYNOS-MIXYRFKRSA-N
XLogP4.80
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.69
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-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-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (CID 129241621) is 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-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-ethyl-N-[(2S,3R,4R,5R)-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-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](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-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The InChIKey is SIYDDRPHUBYNOS-MIXYRFKRSA-N. The full InChI is InChI=1S/C37H46Cl2N2O8/c1-2-41(20-31(43)35(46)36(47)32(44)21-42)34(45)10-6-3-7-23-17-30(39)24(18-29(23)38)22-48-37(14-15-37)28-19-40-16-13-26(28)27-8-4-5-9-33(27)49-25-11-12-25/h4-5,8-9,13,16-19,25,31-32,35-36,42-44,46-47H,2-3,6-7,10-12,14-15,20-22H2,1H3/t31-,32+,35+,36+/m0/s1.
What are the key properties of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide has a molecular weight of 717.69 g/mol, XLogP of 4.80, 19 rotatable bonds, 5 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]oxymethyl]phenyl]-N-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is sourced from PubChem (CID 129241621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).