4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one

C31H33N3O2 — CID 130443771

IUPAC4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one
SMILESCCCc1cc2c(Cc3ccc(N4CCC(Cc5ccccc5)NC4=O)cc3)ccnc2cc1OC
InChIInChI=1S/C31H33N3O2/c1-3-7-25-20-28-24(14-16-32-29(28)21-30(25)36-2)18-23-10-12-27(13-11-23)34-17-15-26(33-31(34)35)19-22-8-5-4-6-9-22/h4-6,8-14,16,20-21,26H,3,7,15,17-19H2,1-2H3,(H,33,35)
InChIKeyJOYQYYPGEUHPGC-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.32
Rot. Bonds8

About 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one

4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one (PubChem CID 130443771) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one
PubChem CID130443771
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one
SMILESCCCc1cc2c(Cc3ccc(N4CCC(Cc5ccccc5)NC4=O)cc3)ccnc2cc1OC
InChIInChI=1S/C31H33N3O2/c1-3-7-25-20-28-24(14-16-32-29(28)21-30(25)36-2)18-23-10-12-27(13-11-23)34-17-15-26(33-31(34)35)19-22-8-5-4-6-9-22/h4-6,8-14,16,20-21,26H,3,7,15,17-19H2,1-2H3,(H,33,35)
InChIKeyJOYQYYPGEUHPGC-UHFFFAOYSA-N
XLogP6.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one (CID 130443771) is 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one is CCCc1cc2c(Cc3ccc(N4CCC(Cc5ccccc5)NC4=O)cc3)ccnc2cc1OC.
What is the InChIKey of 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one?
The InChIKey is JOYQYYPGEUHPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-3-7-25-20-28-24(14-16-32-29(28)21-30(25)36-2)18-23-10-12-27(13-11-23)34-17-15-26(33-31(34)35)19-22-8-5-4-6-9-22/h4-6,8-14,16,20-21,26H,3,7,15,17-19H2,1-2H3,(H,33,35).
What are the key properties of 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one?
4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one has a molecular weight of 479.62 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 130443771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).