1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile

C41H45FN6O5 — CID 164606688

IUPAC1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1C(CC(C)CCNc1cc2c(cc1F)C(O)N(C1CCC(=O)NC1=O)C2O)Nc1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C41H45FN6O5/c1-22(13-16-44-34-20-31-30(19-32(34)42)39(51)48(40(31)52)35-11-12-36(49)46-38(35)50)17-33(45-28-9-7-27(8-10-28)41(21-43)14-15-41)29-18-26(6-5-23(29)2)37-24(3)47-53-25(37)4/h5-10,18-20,22,33,35,39-40,44-45,51-52H,11-17H2,1-4H3,(H,46,49,50)
InChIKeyCAOXJGXHYHVTKG-UHFFFAOYSA-N
MW720.85 g/mol
LogP6.75
Rot. Bonds12

About 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile

1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 164606688) has the molecular formula C41H45FN6O5 and a molecular weight of 720.85 g/mol. Its IUPAC name is 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile
PubChem CID164606688
Molecular FormulaC41H45FN6O5
Molecular Weight720.85 g/mol
Exact Mass720.34
IUPAC Name1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1C(CC(C)CCNc1cc2c(cc1F)C(O)N(C1CCC(=O)NC1=O)C2O)Nc1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C41H45FN6O5/c1-22(13-16-44-34-20-31-30(19-32(34)42)39(51)48(40(31)52)35-11-12-36(49)46-38(35)50)17-33(45-28-9-7-27(8-10-28)41(21-43)14-15-41)29-18-26(6-5-23(29)2)37-24(3)47-53-25(37)4/h5-10,18-20,22,33,35,39-40,44-45,51-52H,11-17H2,1-4H3,(H,46,49,50)
InChIKeyCAOXJGXHYHVTKG-UHFFFAOYSA-N
XLogP6.75
TPSA163.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile 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 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile (CID 164606688) is 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1C(CC(C)CCNc1cc2c(cc1F)C(O)N(C1CCC(=O)NC1=O)C2O)Nc1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is CAOXJGXHYHVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN6O5/c1-22(13-16-44-34-20-31-30(19-32(34)42)39(51)48(40(31)52)35-11-12-36(49)46-38(35)50)17-33(45-28-9-7-27(8-10-28)41(21-43)14-15-41)29-18-26(6-5-23(29)2)37-24(3)47-53-25(37)4/h5-10,18-20,22,33,35,39-40,44-45,51-52H,11-17H2,1-4H3,(H,46,49,50).
What are the key properties of 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile?
1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 720.85 g/mol, XLogP of 6.75, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164606688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).