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

C41H45FN6O4 — CID 164606708

IUPAC1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1C(CC(C)CCNc1cc2c(cc1F)CN(C1CCC(=O)NC1=O)C2O)Nc1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C41H45FN6O4/c1-23(13-16-44-35-20-32-28(19-33(35)42)21-48(40(32)51)36-11-12-37(49)46-39(36)50)17-34(45-30-9-7-29(8-10-30)41(22-43)14-15-41)31-18-27(6-5-24(31)2)38-25(3)47-52-26(38)4/h5-10,18-20,23,34,36,40,44-45,51H,11-17,21H2,1-4H3,(H,46,49,50)
InChIKeyCZETYFZXHJKMEC-UHFFFAOYSA-N
MW704.85 g/mol
LogP7.25
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-3-hydroxy-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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 164606708) has the molecular formula C41H45FN6O4 and a molecular weight of 704.85 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-3-hydroxy-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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile
PubChem CID164606708
Molecular FormulaC41H45FN6O4
Molecular Weight704.85 g/mol
Exact Mass704.35
IUPAC Name1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1C(CC(C)CCNc1cc2c(cc1F)CN(C1CCC(=O)NC1=O)C2O)Nc1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C41H45FN6O4/c1-23(13-16-44-35-20-32-28(19-33(35)42)21-48(40(32)51)36-11-12-37(49)46-39(36)50)17-34(45-30-9-7-29(8-10-30)41(22-43)14-15-41)31-18-27(6-5-24(31)2)38-25(3)47-52-26(38)4/h5-10,18-20,23,34,36,40,44-45,51H,11-17,21H2,1-4H3,(H,46,49,50)
InChIKeyCZETYFZXHJKMEC-UHFFFAOYSA-N
XLogP7.25
TPSA143.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile with MolForge

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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-3-hydroxy-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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile (CID 164606708) is 1-[4-[[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-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-3-hydroxy-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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1C(CC(C)CCNc1cc2c(cc1F)CN(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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is CZETYFZXHJKMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN6O4/c1-23(13-16-44-35-20-32-28(19-33(35)42)21-48(40(32)51)36-11-12-37(49)46-39(36)50)17-34(45-30-9-7-29(8-10-30)41(22-43)14-15-41)31-18-27(6-5-24(31)2)38-25(3)47-52-26(38)4/h5-10,18-20,23,34,36,40,44-45,51H,11-17,21H2,1-4H3,(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-3-hydroxy-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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 704.85 g/mol, XLogP of 7.25, 12 rotatable bonds, 4 hydrogen bond donors, and 9 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-3-hydroxy-1,3-dihydroisoindol-5-yl]amino]-3-methylpentyl]amino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164606708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).