4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione

C47H57F2N9O7 — CID 154690659

About 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione

4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione (PubChem CID 154690659) has the molecular formula C47H57F2N9O7 and a molecular weight of 898.02 g/mol. Its IUPAC name is 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione
• PubChem CID: 154690659
• Molecular Formula: C47H57F2N9O7
• Molecular Weight: 898.02 g/mol
• Exact Mass: 897.43
• IUPAC Name: 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione
• SMILES: CC(O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC5OC53)C4=O)CC2)C1
• InChI: InChI=1S/C47H57F2N9O7/c1-27(59)55-20-16-35-34(26-55)44(56-17-7-8-28-22-32(29-24-50-53(2)25-29)33(43(48)49)23-37(28)56)52-58(35)30-14-18-54(19-15-30)40(61)11-4-3-5-21-64-38-10-6-9-31-41(38)47(63)57(46(31)62)36-12-13-39(60)51-45-42(36)65-45/h6,9-10,22-25,27,30,36,40,42-43,45,59,61H,3-5,7-8,11-21,26H2,1-2H3,(H,51,60)
• InChIKey: VRJZFRANRZRYJL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 174.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.02
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione?

The IUPAC name of 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione (CID 154690659) is 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione is CC(O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC5OC53)C4=O)CC2)C1.

What is the InChIKey of 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione?

The InChIKey is VRJZFRANRZRYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57F2N9O7/c1-27(59)55-20-16-35-34(26-55)44(56-17-7-8-28-22-32(29-24-50-53(2)25-29)33(43(48)49)23-37(28)56)52-58(35)30-14-18-54(19-15-30)40(61)11-4-3-5-21-64-38-10-6-9-31-41(38)47(63)57(46(31)62)36-12-13-39(60)51-45-42(36)65-45/h6,9-10,22-25,27,30,36,40,42-43,45,59,61H,3-5,7-8,11-21,26H2,1-2H3,(H,51,60).

What are the key properties of 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione?

4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione has a molecular weight of 898.02 g/mol, XLogP of 5.20, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 154690659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).