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

C36H44Cl2N2O8 — CID 140793063

IUPACN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
SMILESCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C36H44Cl2N2O8/c1-2-40(35(46)34(45)33(44)32(43)30(42)20-41)16-6-5-7-22-17-29(38)23(18-28(22)37)21-47-36(13-14-36)27-19-39-15-12-25(27)26-8-3-4-9-31(26)48-24-10-11-24/h3-4,8-9,12,15,17-19,24,30,32-34,41-45H,2,5-7,10-11,13-14,16,20-21H2,1H3
InChIKeyLWHIEQNTLCSDLW-UHFFFAOYSA-N
MW703.66 g/mol
LogP4.41
Rot. Bonds18

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

N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 140793063) has the molecular formula C36H44Cl2N2O8 and a molecular weight of 703.66 g/mol. Its IUPAC name is N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound NameN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID140793063
Molecular FormulaC36H44Cl2N2O8
Molecular Weight703.66 g/mol
Exact Mass702.25
IUPAC NameN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
SMILESCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C36H44Cl2N2O8/c1-2-40(35(46)34(45)33(44)32(43)30(42)20-41)16-6-5-7-22-17-29(38)23(18-28(22)37)21-47-36(13-14-36)27-19-39-15-12-25(27)26-8-3-4-9-31(26)48-24-10-11-24/h3-4,8-9,12,15,17-19,24,30,32-34,41-45H,2,5-7,10-11,13-14,16,20-21H2,1H3
InChIKeyLWHIEQNTLCSDLW-UHFFFAOYSA-N
XLogP4.41
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.66
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide (CID 140793063) is N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide is CCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is LWHIEQNTLCSDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N2O8/c1-2-40(35(46)34(45)33(44)32(43)30(42)20-41)16-6-5-7-22-17-29(38)23(18-28(22)37)21-47-36(13-14-36)27-19-39-15-12-25(27)26-8-3-4-9-31(26)48-24-10-11-24/h3-4,8-9,12,15,17-19,24,30,32-34,41-45H,2,5-7,10-11,13-14,16,20-21H2,1H3.
What are the key properties of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide?
N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 703.66 g/mol, XLogP of 4.41, 18 rotatable bonds, 5 hydrogen bond donors, and 9 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]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 140793063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).