4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile

C30H24N6 — CID 91337546

IUPAC4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile
SMILESCn1cncc1C(Cc1ccc(C#N)cc1)NCc1ccc(C#N)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C30H24N6/c1-36-20-33-19-29(36)28(15-21-7-9-22(16-31)10-8-21)35-18-23-11-12-25(17-32)27(14-23)26-6-2-4-24-5-3-13-34-30(24)26/h2-14,19-20,28,35H,15,18H2,1H3
InChIKeyXUXGECMNYURDQH-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.45
Rot. Bonds7

About 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile

4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile (PubChem CID 91337546) has the molecular formula C30H24N6 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile.

Molecular Properties

Compound Name4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile
PubChem CID91337546
Molecular FormulaC30H24N6
Molecular Weight468.56 g/mol
Exact Mass468.21
IUPAC Name4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile
SMILESCn1cncc1C(Cc1ccc(C#N)cc1)NCc1ccc(C#N)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C30H24N6/c1-36-20-33-19-29(36)28(15-21-7-9-22(16-31)10-8-21)35-18-23-11-12-25(17-32)27(14-23)26-6-2-4-24-5-3-13-34-30(24)26/h2-14,19-20,28,35H,15,18H2,1H3
InChIKeyXUXGECMNYURDQH-UHFFFAOYSA-N
XLogP5.45
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile?
The IUPAC name of 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile (CID 91337546) is 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile.
What is the SMILES notation for 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile?
The canonical SMILES for 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile is Cn1cncc1C(Cc1ccc(C#N)cc1)NCc1ccc(C#N)c(-c2cccc3cccnc23)c1.
What is the InChIKey of 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile?
The InChIKey is XUXGECMNYURDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6/c1-36-20-33-19-29(36)28(15-21-7-9-22(16-31)10-8-21)35-18-23-11-12-25(17-32)27(14-23)26-6-2-4-24-5-3-13-34-30(24)26/h2-14,19-20,28,35H,15,18H2,1H3.
What are the key properties of 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile?
4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile has a molecular weight of 468.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-cyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]amino]methyl]-2-quinolin-8-ylbenzonitrile is sourced from PubChem (CID 91337546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).