5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide

C39H49Cl2N3O9 — CID 175607830

IUPAC5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
SMILESCN(C)C(=O)CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C39H49Cl2N3O9/c1-43(2)36(49)21-44(20-32(46)37(50)38(51)33(47)22-45)35(48)10-6-3-7-24-17-31(41)25(18-30(24)40)23-52-39(14-15-39)29-19-42-16-13-27(29)28-8-4-5-9-34(28)53-26-11-12-26/h4-5,8-9,13,16-19,26,32-33,37-38,45-47,50-51H,3,6-7,10-12,14-15,20-23H2,1-2H3
InChIKeyZPCYQIXVBKYJSE-UHFFFAOYSA-N
MW774.74 g/mol
LogP3.87
Rot. Bonds20

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

5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (PubChem CID 175607830) has the molecular formula C39H49Cl2N3O9 and a molecular weight of 774.74 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.

Molecular Properties

Compound Name5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
PubChem CID175607830
Molecular FormulaC39H49Cl2N3O9
Molecular Weight774.74 g/mol
Exact Mass773.28
IUPAC Name5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
SMILESCN(C)C(=O)CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C39H49Cl2N3O9/c1-43(2)36(49)21-44(20-32(46)37(50)38(51)33(47)22-45)35(48)10-6-3-7-24-17-31(41)25(18-30(24)40)23-52-39(14-15-39)29-19-42-16-13-27(29)28-8-4-5-9-34(28)53-26-11-12-26/h4-5,8-9,13,16-19,26,32-33,37-38,45-47,50-51H,3,6-7,10-12,14-15,20-23H2,1-2H3
InChIKeyZPCYQIXVBKYJSE-UHFFFAOYSA-N
XLogP3.87
TPSA173.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.74
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide 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-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
The IUPAC name of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide (CID 175607830) is 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide.
What is the SMILES notation for 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
The canonical SMILES for 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is CN(C)C(=O)CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.
What is the InChIKey of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
The InChIKey is ZPCYQIXVBKYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49Cl2N3O9/c1-43(2)36(49)21-44(20-32(46)37(50)38(51)33(47)22-45)35(48)10-6-3-7-24-17-31(41)25(18-30(24)40)23-52-39(14-15-39)29-19-42-16-13-27(29)28-8-4-5-9-34(28)53-26-11-12-26/h4-5,8-9,13,16-19,26,32-33,37-38,45-47,50-51H,3,6-7,10-12,14-15,20-23H2,1-2H3.
What are the key properties of 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide?
5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide has a molecular weight of 774.74 g/mol, XLogP of 3.87, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide is sourced from PubChem (CID 175607830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).