[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate

C34H32F2N4O5 — CID 140837188

About [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate

[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate (PubChem CID 140837188) has the molecular formula C34H32F2N4O5 and a molecular weight of 614.65 g/mol. Its IUPAC name is [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate.

Molecular Properties

• Compound Name: [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
• PubChem CID: 140837188
• Molecular Formula: C34H32F2N4O5
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.23
• IUPAC Name: [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
• SMILES: COC(=O)Oc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C34H32F2N4O5/c1-34(2,3)45-32(41)39-25-10-12-40(13-11-25)30-27-16-20(26-7-5-6-21(18-37)31(26)44-33(42)43-4)8-9-29(27)38-19-28(30)22-14-23(35)17-24(36)15-22/h5-9,14-17,19,25H,10-13H2,1-4H3,(H,39,41)
• InChIKey: TUZDYZCKYONPFS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 113.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate?

The IUPAC name of [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate (CID 140837188) is [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate.

What is the SMILES notation for [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate?

The canonical SMILES for [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate is COC(=O)Oc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)c2c1.

What is the InChIKey of [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate?

The InChIKey is TUZDYZCKYONPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O5/c1-34(2,3)45-32(41)39-25-10-12-40(13-11-25)30-27-16-20(26-7-5-6-21(18-37)31(26)44-33(42)43-4)8-9-29(27)38-19-28(30)22-14-23(35)17-24(36)15-22/h5-9,14-17,19,25H,10-13H2,1-4H3,(H,39,41).

What are the key properties of [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate?

[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate has a molecular weight of 614.65 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate is sourced from PubChem (CID 140837188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).