(Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide

C35H31N3O5 — CID 171698576

About (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide

(Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 171698576) has the molecular formula C35H31N3O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
• PubChem CID: 171698576
• Molecular Formula: C35H31N3O5
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.23
• IUPAC Name: (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
• SMILES: C/C(=C/c1ccc(C)o1)C(=O)Nc1ccc(C2CCN(C(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
• InChI: InChI=1S/C35H31N3O5/c1-22(21-29-16-7-23(2)43-29)32(39)36-27-12-8-24(9-13-27)25-17-19-37(20-18-25)33(40)26-10-14-28(15-11-26)38-34(41)30-5-3-4-6-31(30)35(38)42/h3-16,21,25H,17-20H2,1-2H3,(H,36,39)/b22-21-
• InChIKey: MMUCSGKMMKQJEN-DQRAZIAOSA-N
• XLogP: 6.45
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?

The IUPAC name of (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide (CID 171698576) is (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide is C/C(=C/c1ccc(C)o1)C(=O)Nc1ccc(C2CCN(C(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.

What is the InChIKey of (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?

The InChIKey is MMUCSGKMMKQJEN-DQRAZIAOSA-N. The full InChI is InChI=1S/C35H31N3O5/c1-22(21-29-16-7-23(2)43-29)32(39)36-27-12-8-24(9-13-27)25-17-19-37(20-18-25)33(40)26-10-14-28(15-11-26)38-34(41)30-5-3-4-6-31(30)35(38)42/h3-16,21,25H,17-20H2,1-2H3,(H,36,39)/b22-21-.

What are the key properties of (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide?

(Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 573.65 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 171698576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).