1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C40H42N6O4 — CID 155319107

About 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155319107) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 155319107
• Molecular Formula: C40H42N6O4
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.33
• IUPAC Name: 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCN1C(=O)CCC(N2Cc3cc(N)ccc3C2=O)C1=O)c1ccc(C2(C#N)CC2)cc1
• InChI: InChI=1S/C40H42N6O4/c1-25-7-8-28(37-26(2)43-50-27(37)3)22-35(25)44(32-12-9-30(10-13-32)40(24-41)17-18-40)19-5-4-6-20-45-36(47)16-15-34(39(45)49)46-23-29-21-31(42)11-14-33(29)38(46)48/h7-14,21-22,34H,4-6,15-20,23,42H2,1-3H3
• InChIKey: HUFFITNMIHQQTG-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 136.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 155319107) is 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCN1C(=O)CCC(N2Cc3cc(N)ccc3C2=O)C1=O)c1ccc(C2(C#N)CC2)cc1.

What is the InChIKey of 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is HUFFITNMIHQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O4/c1-25-7-8-28(37-26(2)43-50-27(37)3)22-35(25)44(32-12-9-30(10-13-32)40(24-41)17-18-40)19-5-4-6-20-45-36(47)16-15-34(39(45)49)46-23-29-21-31(42)11-14-33(29)38(46)48/h7-14,21-22,34H,4-6,15-20,23,42H2,1-3H3.

What are the key properties of 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 670.81 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[N-[5-[3-(6-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]pentyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155319107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).