1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C43H44N6O5 — CID 155331456

IUPAC1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(CNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C43H44N6O5/c1-25-4-9-30(39-26(2)47-54-27(39)3)20-37(25)48(33-13-10-31(11-14-33)43(24-44)18-19-43)23-29-7-5-28(6-8-29)22-45-32-12-15-34-35(21-32)42(53)49(41(34)52)36-16-17-38(50)46-40(36)51/h4,9-15,20-21,28-29,36,45H,5-8,16-19,22-23H2,1-3H3,(H,46,50,51)
InChIKeyFBORFKHYZSLIDY-UHFFFAOYSA-N
MW724.86 g/mol
LogP7.28
Rot. Bonds10

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155331456) has the molecular formula C43H44N6O5 and a molecular weight of 724.86 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
PubChem CID155331456
Molecular FormulaC43H44N6O5
Molecular Weight724.86 g/mol
Exact Mass724.34
IUPAC Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(CNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C43H44N6O5/c1-25-4-9-30(39-26(2)47-54-27(39)3)20-37(25)48(33-13-10-31(11-14-33)43(24-44)18-19-43)23-29-7-5-28(6-8-29)22-45-32-12-15-34-35(21-32)42(53)49(41(34)52)36-16-17-38(50)46-40(36)51/h4,9-15,20-21,28-29,36,45H,5-8,16-19,22-23H2,1-3H3,(H,46,50,51)
InChIKeyFBORFKHYZSLIDY-UHFFFAOYSA-N
XLogP7.28
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 155331456) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(CNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is FBORFKHYZSLIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N6O5/c1-25-4-9-30(39-26(2)47-54-27(39)3)20-37(25)48(33-13-10-31(11-14-33)43(24-44)18-19-43)23-29-7-5-28(6-8-29)22-45-32-12-15-34-35(21-32)42(53)49(41(34)52)36-16-17-38(50)46-40(36)51/h4,9-15,20-21,28-29,36,45H,5-8,16-19,22-23H2,1-3H3,(H,46,50,51).
What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 724.86 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155331456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).