3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C30H34N2O2 — CID 142441599

IUPAC3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C30H34N2O2/c1-21-6-15-28-24(16-21)17-25(29(33)31-28)20-32(19-23-9-13-27(34-5)14-10-23)18-22-7-11-26(12-8-22)30(2,3)4/h6-17H,18-20H2,1-5H3,(H,31,33)
InChIKeyMESJAQCDIWSHGU-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.35
Rot. Bonds7

About 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 142441599) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID142441599
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C30H34N2O2/c1-21-6-15-28-24(16-21)17-25(29(33)31-28)20-32(19-23-9-13-27(34-5)14-10-23)18-22-7-11-26(12-8-22)30(2,3)4/h6-17H,18-20H2,1-5H3,(H,31,33)
InChIKeyMESJAQCDIWSHGU-UHFFFAOYSA-N
XLogP6.35
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 142441599) is 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is MESJAQCDIWSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-21-6-15-28-24(16-21)17-25(29(33)31-28)20-32(19-23-9-13-27(34-5)14-10-23)18-22-7-11-26(12-8-22)30(2,3)4/h6-17H,18-20H2,1-5H3,(H,31,33).
What are the key properties of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 454.61 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 142441599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).