1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea

C41H56ClN3O6 — CID 166863855

IUPAC1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea
SMILESCc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCN(CCCCCO)C(=O)NCCCCC(O)CO
InChIInChI=1S/C41H56ClN3O6/c1-30-25-32(29-50-41(18-19-41)37-27-43-21-17-35(37)36-13-3-4-14-39(36)51-34-15-16-34)38(42)26-31(30)11-6-9-23-45(22-8-2-10-24-46)40(49)44-20-7-5-12-33(48)28-47/h3-4,13-14,17,21,25-27,33-34,46-48H,2,5-12,15-16,18-20,22-24,28-29H2,1H3,(H,44,49)
InChIKeyZBDITXRTXCOEFL-UHFFFAOYSA-N
MW722.37 g/mol
LogP7.48
Rot. Bonds23

About 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea

1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea (PubChem CID 166863855) has the molecular formula C41H56ClN3O6 and a molecular weight of 722.37 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea
PubChem CID166863855
Molecular FormulaC41H56ClN3O6
Molecular Weight722.37 g/mol
Exact Mass721.39
IUPAC Name1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea
SMILESCc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCN(CCCCCO)C(=O)NCCCCC(O)CO
InChIInChI=1S/C41H56ClN3O6/c1-30-25-32(29-50-41(18-19-41)37-27-43-21-17-35(37)36-13-3-4-14-39(36)51-34-15-16-34)38(42)26-31(30)11-6-9-23-45(22-8-2-10-24-46)40(49)44-20-7-5-12-33(48)28-47/h3-4,13-14,17,21,25-27,33-34,46-48H,2,5-12,15-16,18-20,22-24,28-29H2,1H3,(H,44,49)
InChIKeyZBDITXRTXCOEFL-UHFFFAOYSA-N
XLogP7.48
TPSA124.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.37
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea?
The IUPAC name of 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea (CID 166863855) is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea.
What is the SMILES notation for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea?
The canonical SMILES for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea is Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCN(CCCCCO)C(=O)NCCCCC(O)CO.
What is the InChIKey of 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea?
The InChIKey is ZBDITXRTXCOEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56ClN3O6/c1-30-25-32(29-50-41(18-19-41)37-27-43-21-17-35(37)36-13-3-4-14-39(36)51-34-15-16-34)38(42)26-31(30)11-6-9-23-45(22-8-2-10-24-46)40(49)44-20-7-5-12-33(48)28-47/h3-4,13-14,17,21,25-27,33-34,46-48H,2,5-12,15-16,18-20,22-24,28-29H2,1H3,(H,44,49).
What are the key properties of 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea?
1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea has a molecular weight of 722.37 g/mol, XLogP of 7.48, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-3-(5,6-dihydroxyhexyl)-1-(5-hydroxypentyl)urea is sourced from PubChem (CID 166863855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).