3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H54F2N10O5 — CID 154690265

IUPAC3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C46H54F2N10O5/c1-29(59)54-23-18-36-35(28-54)44(55-20-9-10-30-24-33(31-26-49-52(2)27-31)34(43(47)48)25-40(30)55)51-58(36)32-16-21-53(22-17-32)42(61)13-5-3-4-8-19-56-37-11-6-7-12-38(37)57(46(56)63)39-14-15-41(60)50-45(39)62/h6-7,11-12,24-27,32,39,43H,3-5,8-10,13-23,28H2,1-2H3,(H,50,60,62)
InChIKeyZGWJMQHYIJCUNQ-UHFFFAOYSA-N
MW865.00 g/mol
LogP6.12
Rot. Bonds12

About 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 154690265) has the molecular formula C46H54F2N10O5 and a molecular weight of 865.00 g/mol. Its IUPAC name is 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID154690265
Molecular FormulaC46H54F2N10O5
Molecular Weight865.00 g/mol
Exact Mass864.42
IUPAC Name3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C46H54F2N10O5/c1-29(59)54-23-18-36-35(28-54)44(55-20-9-10-30-24-33(31-26-49-52(2)27-31)34(43(47)48)25-40(30)55)51-58(36)32-16-21-53(22-17-32)42(61)13-5-3-4-8-19-56-37-11-6-7-12-38(37)57(46(56)63)39-14-15-41(60)50-45(39)62/h6-7,11-12,24-27,32,39,43H,3-5,8-10,13-23,28H2,1-2H3,(H,50,60,62)
InChIKeyZGWJMQHYIJCUNQ-UHFFFAOYSA-N
XLogP6.12
TPSA152.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 154690265) is 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1.
What is the InChIKey of 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is ZGWJMQHYIJCUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F2N10O5/c1-29(59)54-23-18-36-35(28-54)44(55-20-9-10-30-24-33(31-26-49-52(2)27-31)34(43(47)48)25-40(30)55)51-58(36)32-16-21-53(22-17-32)42(61)13-5-3-4-8-19-56-37-11-6-7-12-38(37)57(46(56)63)39-14-15-41(60)50-45(39)62/h6-7,11-12,24-27,32,39,43H,3-5,8-10,13-23,28H2,1-2H3,(H,50,60,62).
What are the key properties of 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 865.00 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-oxoheptyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 154690265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).