2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile

C31H22N6 — CID 140886720

IUPAC2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c3c4cc(-c5cnc6ccccc6c5)ccc4ncc3n3ccnc23)cc1
InChIInChI=1S/C31H22N6/c1-31(2,19-32)23-8-10-24(11-9-23)37-29-25-16-20(22-15-21-5-3-4-6-26(21)34-17-22)7-12-27(25)35-18-28(29)36-14-13-33-30(36)37/h3-18H,1-2H3
InChIKeyHGOXIDTVZCRILZ-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.84
Rot. Bonds3

About 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile

2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile (PubChem CID 140886720) has the molecular formula C31H22N6 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
PubChem CID140886720
Molecular FormulaC31H22N6
Molecular Weight478.56 g/mol
Exact Mass478.19
IUPAC Name2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c3c4cc(-c5cnc6ccccc6c5)ccc4ncc3n3ccnc23)cc1
InChIInChI=1S/C31H22N6/c1-31(2,19-32)23-8-10-24(11-9-23)37-29-25-16-20(22-15-21-5-3-4-6-26(21)34-17-22)7-12-27(25)35-18-28(29)36-14-13-33-30(36)37/h3-18H,1-2H3
InChIKeyHGOXIDTVZCRILZ-UHFFFAOYSA-N
XLogP6.84
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile with MolForge

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Related Compounds

2-methyl-2-[4-(4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
CID 140886703
2-methyl-2-[4-[2-oxo-8-quinolin-3-yl-3-(trideuteriomethyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 25207809
2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile
CID 58412441
2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
CID 152759432
2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile
CID 45254588
2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554808
2-[4-(3-ethyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 11978438
2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 144955468
16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
CID 140935053
2-[4-[8-[5-(cyanomethoxy)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 71553506
N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide
CID 140886656
(E)-N-[5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]but-2-enamide
CID 71554548

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile (CID 140886720) is 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile is CC(C)(C#N)c1ccc(-n2c3c4cc(-c5cnc6ccccc6c5)ccc4ncc3n3ccnc23)cc1.
What is the InChIKey of 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile?
The InChIKey is HGOXIDTVZCRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6/c1-31(2,19-32)23-8-10-24(11-9-23)37-29-25-16-20(22-15-21-5-3-4-6-26(21)34-17-22)7-12-27(25)35-18-28(29)36-14-13-33-30(36)37/h3-18H,1-2H3.
What are the key properties of 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile?
2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile has a molecular weight of 478.56 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile is sourced from PubChem (CID 140886720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).