4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile

C30H31N3O — CID 142441670

IUPAC4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C#N)cc3)Cc3ccc(C(C)(C)C)cc3)cc2c1
InChIInChI=1S/C30H31N3O/c1-21-5-14-28-25(15-21)16-26(29(34)32-28)20-33(18-23-8-6-22(17-31)7-9-23)19-24-10-12-27(13-11-24)30(2,3)4/h5-16H,18-20H2,1-4H3,(H,32,34)
InChIKeyZYTIZNQRMWHEQO-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.21
Rot. Bonds6

About 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile

4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile (PubChem CID 142441670) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile
PubChem CID142441670
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C#N)cc3)Cc3ccc(C(C)(C)C)cc3)cc2c1
InChIInChI=1S/C30H31N3O/c1-21-5-14-28-25(15-21)16-26(29(34)32-28)20-33(18-23-8-6-22(17-31)7-9-23)19-24-10-12-27(13-11-24)30(2,3)4/h5-16H,18-20H2,1-4H3,(H,32,34)
InChIKeyZYTIZNQRMWHEQO-UHFFFAOYSA-N
XLogP6.21
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile (CID 142441670) is 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile is Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(C#N)cc3)Cc3ccc(C(C)(C)C)cc3)cc2c1.
What is the InChIKey of 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is ZYTIZNQRMWHEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c1-21-5-14-28-25(15-21)16-26(29(34)32-28)20-33(18-23-8-6-22(17-31)7-9-23)19-24-10-12-27(13-11-24)30(2,3)4/h5-16H,18-20H2,1-4H3,(H,32,34).
What are the key properties of 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile?
4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 449.60 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 142441670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).