1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile

C32H33FN4O3 — CID 177016358

About 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile

1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 177016358) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 177016358
• Molecular Formula: C32H33FN4O3
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile
• SMILES: CC1(C)CN(Cc2ccc(C3(C#N)CC3)cc2)CC[C@]1(O)c1ccc2ncc([C@H]3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C32H33FN4O3/c1-30(2)19-37(17-20-3-5-22(6-4-20)31(18-34)11-12-31)14-13-32(30,40)25-8-9-26-24(28(25)33)15-21(16-35-26)23-7-10-27(38)36-29(23)39/h3-6,8-9,15-16,23,40H,7,10-14,17,19H2,1-2H3,(H,36,38,39)/t23-,32+/m1/s1
• InChIKey: PVDVZLZVSUDULG-HEIROHQZSA-N
• XLogP: 4.57
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile (CID 177016358) is 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile is CC1(C)CN(Cc2ccc(C3(C#N)CC3)cc2)CC[C@]1(O)c1ccc2ncc([C@H]3CCC(=O)NC3=O)cc2c1F.

What is the InChIKey of 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is PVDVZLZVSUDULG-HEIROHQZSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-30(2)19-37(17-20-3-5-22(6-4-20)31(18-34)11-12-31)14-13-32(30,40)25-8-9-26-24(28(25)33)15-21(16-35-26)23-7-10-27(38)36-29(23)39/h3-6,8-9,15-16,23,40H,7,10-14,17,19H2,1-2H3,(H,36,38,39)/t23-,32+/m1/s1.

What are the key properties of 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 540.64 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177016358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).