5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide

C39H52N2O5 — CID 166864008

IUPAC5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide
SMILESCCN(CCCCC(O)CO)C(=O)CCCC(C)c1ccc(C)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C39H52N2O5/c1-4-41(23-8-7-11-32(43)26-42)38(44)14-9-10-28(2)30-16-15-29(3)31(24-30)27-45-39(20-21-39)36-25-40-22-19-34(36)35-12-5-6-13-37(35)46-33-17-18-33/h5-6,12-13,15-16,19,22,24-25,28,32-33,42-43H,4,7-11,14,17-18,20-21,23,26-27H2,1-3H3
InChIKeyFFOMDLAABLROFA-UHFFFAOYSA-N
MW628.85 g/mol
LogP7.45
Rot. Bonds19

About 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide

5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide (PubChem CID 166864008) has the molecular formula C39H52N2O5 and a molecular weight of 628.85 g/mol. Its IUPAC name is 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide.

Molecular Properties

Compound Name5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide
PubChem CID166864008
Molecular FormulaC39H52N2O5
Molecular Weight628.85 g/mol
Exact Mass628.39
IUPAC Name5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide
SMILESCCN(CCCCC(O)CO)C(=O)CCCC(C)c1ccc(C)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C39H52N2O5/c1-4-41(23-8-7-11-32(43)26-42)38(44)14-9-10-28(2)30-16-15-29(3)31(24-30)27-45-39(20-21-39)36-25-40-22-19-34(36)35-12-5-6-13-37(35)46-33-17-18-33/h5-6,12-13,15-16,19,22,24-25,28,32-33,42-43H,4,7-11,14,17-18,20-21,23,26-27H2,1-3H3
InChIKeyFFOMDLAABLROFA-UHFFFAOYSA-N
XLogP7.45
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide?
The IUPAC name of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide (CID 166864008) is 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide.
What is the SMILES notation for 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide?
The canonical SMILES for 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide is CCN(CCCCC(O)CO)C(=O)CCCC(C)c1ccc(C)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide?
The InChIKey is FFOMDLAABLROFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O5/c1-4-41(23-8-7-11-32(43)26-42)38(44)14-9-10-28(2)30-16-15-29(3)31(24-30)27-45-39(20-21-39)36-25-40-22-19-34(36)35-12-5-6-13-37(35)46-33-17-18-33/h5-6,12-13,15-16,19,22,24-25,28,32-33,42-43H,4,7-11,14,17-18,20-21,23,26-27H2,1-3H3.
What are the key properties of 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide?
5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide has a molecular weight of 628.85 g/mol, XLogP of 7.45, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]-N-(5,6-dihydroxyhexyl)-N-ethylhexanamide is sourced from PubChem (CID 166864008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).