4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

C32H28N6 — CID 157065670

IUPAC4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)ccc5n4)cc3c3cnncc23)C1
InChIInChI=1S/C32H28N6/c1-17(2)29-13-24-22-8-5-21(12-23(22)25-14-34-35-15-26(25)31(24)37-29)28-9-6-19-11-20(7-10-27(19)36-28)30-16-33-32(38-30)18(3)4/h5-12,14-18H,13H2,1-4H3,(H,33,38)
InChIKeyZWSBWIRCIHLKJP-UHFFFAOYSA-N
MW496.62 g/mol
LogP7.80
Rot. Bonds4

About 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (PubChem CID 157065670) has the molecular formula C32H28N6 and a molecular weight of 496.62 g/mol. Its IUPAC name is 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
PubChem CID157065670
Molecular FormulaC32H28N6
Molecular Weight496.62 g/mol
Exact Mass496.24
IUPAC Name4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)ccc5n4)cc3c3cnncc23)C1
InChIInChI=1S/C32H28N6/c1-17(2)29-13-24-22-8-5-21(12-23(22)25-14-34-35-15-26(25)31(24)37-29)28-9-6-19-11-20(7-10-27(19)36-28)30-16-33-32(38-30)18(3)4/h5-12,14-18H,13H2,1-4H3,(H,33,38)
InChIKeyZWSBWIRCIHLKJP-UHFFFAOYSA-N
XLogP7.80
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The IUPAC name of 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (CID 157065670) is 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.
What is the SMILES notation for 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The canonical SMILES for 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is CC(C)C1=Nc2c(c3ccc(-c4ccc5cc(-c6cnc(C(C)C)[nH]6)ccc5n4)cc3c3cnncc23)C1.
What is the InChIKey of 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The InChIKey is ZWSBWIRCIHLKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6/c1-17(2)29-13-24-22-8-5-21(12-23(22)25-14-34-35-15-26(25)31(24)37-29)28-9-6-19-11-20(7-10-27(19)36-28)30-16-33-32(38-30)18(3)4/h5-12,14-18H,13H2,1-4H3,(H,33,38).
What are the key properties of 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene has a molecular weight of 496.62 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-10-[6-(2-propan-2-yl-1H-imidazol-5-yl)quinolin-2-yl]-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is sourced from PubChem (CID 157065670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).