3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea

C42H54Cl2N4O9 — CID 139424183

IUPAC3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)NC1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1
InChIInChI=1S/C42H54Cl2N4O9/c1-47(23-35(50)39(53)40(54)36(51)24-49)41(55)46-28-13-18-48(19-14-28)38(52)9-5-2-6-26-20-34(44)27(21-33(26)43)25-56-42(15-16-42)32-22-45-17-12-30(32)31-7-3-4-8-37(31)57-29-10-11-29/h3-4,7-8,12,17,20-22,28-29,35-36,39-40,49-51,53-54H,2,5-6,9-11,13-16,18-19,23-25H2,1H3,(H,46,55)
InChIKeyBCGCDCDDOQSTBH-UHFFFAOYSA-N
MW829.82 g/mol
LogP4.58
Rot. Bonds19

About 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea

3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea (PubChem CID 139424183) has the molecular formula C42H54Cl2N4O9 and a molecular weight of 829.82 g/mol. Its IUPAC name is 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea.

Molecular Properties

Compound Name3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea
PubChem CID139424183
Molecular FormulaC42H54Cl2N4O9
Molecular Weight829.82 g/mol
Exact Mass828.33
IUPAC Name3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)NC1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1
InChIInChI=1S/C42H54Cl2N4O9/c1-47(23-35(50)39(53)40(54)36(51)24-49)41(55)46-28-13-18-48(19-14-28)38(52)9-5-2-6-26-20-34(44)27(21-33(26)43)25-56-42(15-16-42)32-22-45-17-12-30(32)31-7-3-4-8-37(31)57-29-10-11-29/h3-4,7-8,12,17,20-22,28-29,35-36,39-40,49-51,53-54H,2,5-6,9-11,13-16,18-19,23-25H2,1H3,(H,46,55)
InChIKeyBCGCDCDDOQSTBH-UHFFFAOYSA-N
XLogP4.58
TPSA185.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.82
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea?
The IUPAC name of 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea (CID 139424183) is 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea.
What is the SMILES notation for 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea?
The canonical SMILES for 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea is CN(CC(O)C(O)C(O)C(O)CO)C(=O)NC1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1.
What is the InChIKey of 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea?
The InChIKey is BCGCDCDDOQSTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54Cl2N4O9/c1-47(23-35(50)39(53)40(54)36(51)24-49)41(55)46-28-13-18-48(19-14-28)38(52)9-5-2-6-26-20-34(44)27(21-33(26)43)25-56-42(15-16-42)32-22-45-17-12-30(32)31-7-3-4-8-37(31)57-29-10-11-29/h3-4,7-8,12,17,20-22,28-29,35-36,39-40,49-51,53-54H,2,5-6,9-11,13-16,18-19,23-25H2,1H3,(H,46,55).
What are the key properties of 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea?
3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea has a molecular weight of 829.82 g/mol, XLogP of 4.58, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-1-methyl-1-(2,3,4,5,6-pentahydroxyhexyl)urea is sourced from PubChem (CID 139424183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).