5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide

C37H48N2O8 — CID 175607656

IUPAC5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
SMILESCc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(C)cc1CCCCC(=O)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C37H48N2O8/c1-23-18-26(24(2)17-25(23)7-3-6-10-34(43)39-20-31(41)35(44)36(45)32(42)21-40)22-46-37(14-15-37)30-19-38-16-13-28(30)29-8-4-5-9-33(29)47-27-11-12-27/h4-5,8-9,13,16-19,27,31-32,35-36,40-42,44-45H,3,6-7,10-12,14-15,20-22H2,1-2H3,(H,39,43)
InChIKeyCYPGOENZXHZTPP-UHFFFAOYSA-N
MW648.80 g/mol
LogP3.38
Rot. Bonds18

About 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide

5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (PubChem CID 175607656) has the molecular formula C37H48N2O8 and a molecular weight of 648.80 g/mol. Its IUPAC name is 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.

Molecular Properties

Compound Name5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
PubChem CID175607656
Molecular FormulaC37H48N2O8
Molecular Weight648.80 g/mol
Exact Mass648.34
IUPAC Name5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
SMILESCc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(C)cc1CCCCC(=O)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C37H48N2O8/c1-23-18-26(24(2)17-25(23)7-3-6-10-34(43)39-20-31(41)35(44)36(45)32(42)21-40)22-46-37(14-15-37)30-19-38-16-13-28(30)29-8-4-5-9-33(29)47-27-11-12-27/h4-5,8-9,13,16-19,27,31-32,35-36,40-42,44-45H,3,6-7,10-12,14-15,20-22H2,1-2H3,(H,39,43)
InChIKeyCYPGOENZXHZTPP-UHFFFAOYSA-N
XLogP3.38
TPSA161.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 53.38
H-Bond Donors ≤ 56
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 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
The IUPAC name of 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (CID 175607656) is 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.
What is the SMILES notation for 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
The canonical SMILES for 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(C)cc1CCCCC(=O)NCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
The InChIKey is CYPGOENZXHZTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O8/c1-23-18-26(24(2)17-25(23)7-3-6-10-34(43)39-20-31(41)35(44)36(45)32(42)21-40)22-46-37(14-15-37)30-19-38-16-13-28(30)29-8-4-5-9-33(29)47-27-11-12-27/h4-5,8-9,13,16-19,27,31-32,35-36,40-42,44-45H,3,6-7,10-12,14-15,20-22H2,1-2H3,(H,39,43).
What are the key properties of 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide has a molecular weight of 648.80 g/mol, XLogP of 3.38, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2,5-dimethylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is sourced from PubChem (CID 175607656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).