3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

C64H65F3N10O3 — CID 139295907

IUPAC3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(Cc4ccc(C5(C)C6=C(CCCCCCCC6=O)Nc6n[nH]c(C7CC7)c65)cc4)CC(=O)C4=C(C3)Nc3[nH]ncc3C4(C)c3cccc(C(F)(F)F)c3)cc1C2(C)c1cccc(C#N)c1
InChIInChI=1S/C64H65F3N10O3/c1-59(2)28-46-52(49(79)30-59)61(4,40-14-11-13-37(25-40)32-68)44-34-77(76-57(44)72-46)35-63(29-47-53(50(80)31-63)60(3,43-33-69-74-56(43)71-47)41-15-12-16-42(26-41)64(65,66)67)27-36-19-23-39(24-20-36)62(5)51-45(17-9-7-6-8-10-18-48(51)78)70-58-54(62)55(73-75-58)38-21-22-38/h11-16,19-20,23-26,33-34,38H,6-10,17-18,21-22,27-31,35H2,1-5H3,(H,72,76)(H2,69,71,74)(H2,70,73,75)
InChIKeyWZSAIPMAMDIIFO-UHFFFAOYSA-N
MW1079.28 g/mol
LogP13.05
Rot. Bonds8

About 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (PubChem CID 139295907) has the molecular formula C64H65F3N10O3 and a molecular weight of 1079.28 g/mol. Its IUPAC name is 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
PubChem CID139295907
Molecular FormulaC64H65F3N10O3
Molecular Weight1079.28 g/mol
Exact Mass1078.52
IUPAC Name3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(Cc4ccc(C5(C)C6=C(CCCCCCCC6=O)Nc6n[nH]c(C7CC7)c65)cc4)CC(=O)C4=C(C3)Nc3[nH]ncc3C4(C)c3cccc(C(F)(F)F)c3)cc1C2(C)c1cccc(C#N)c1
InChIInChI=1S/C64H65F3N10O3/c1-59(2)28-46-52(49(79)30-59)61(4,40-14-11-13-37(25-40)32-68)44-34-77(76-57(44)72-46)35-63(29-47-53(50(80)31-63)60(3,43-33-69-74-56(43)71-47)41-15-12-16-42(26-41)64(65,66)67)27-36-19-23-39(24-20-36)62(5)51-45(17-9-7-6-8-10-18-48(51)78)70-58-54(62)55(73-75-58)38-21-22-38/h11-16,19-20,23-26,33-34,38H,6-10,17-18,21-22,27-31,35H2,1-5H3,(H,72,76)(H2,69,71,74)(H2,70,73,75)
InChIKeyWZSAIPMAMDIIFO-UHFFFAOYSA-N
XLogP13.05
TPSA186.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.28
LogP ≤ 513.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (CID 139295907) is 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is CC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(Cc4ccc(C5(C)C6=C(CCCCCCCC6=O)Nc6n[nH]c(C7CC7)c65)cc4)CC(=O)C4=C(C3)Nc3[nH]ncc3C4(C)c3cccc(C(F)(F)F)c3)cc1C2(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The InChIKey is WZSAIPMAMDIIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65F3N10O3/c1-59(2)28-46-52(49(79)30-59)61(4,40-14-11-13-37(25-40)32-68)44-34-77(76-57(44)72-46)35-63(29-47-53(50(80)31-63)60(3,43-33-69-74-56(43)71-47)41-15-12-16-42(26-41)64(65,66)67)27-36-19-23-39(24-20-36)62(5)51-45(17-9-7-6-8-10-18-48(51)78)70-58-54(62)55(73-75-58)38-21-22-38/h11-16,19-20,23-26,33-34,38H,6-10,17-18,21-22,27-31,35H2,1-5H3,(H,72,76)(H2,69,71,74)(H2,70,73,75).
What are the key properties of 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile has a molecular weight of 1079.28 g/mol, XLogP of 13.05, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[7-[[4-(15-cyclopropyl-17-methyl-2-oxo-11,13,14-triazatricyclo[8.7.0.012,16]heptadeca-1(10),12,15-trien-17-yl)phenyl]methyl]-4-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 139295907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).