4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide

C28H23N5O3 — CID 135567126

IUPAC4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide
SMILESCc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIInChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
InChIKeyVADYPHREEXKWAX-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.60
Rot. Bonds6

About 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide

4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide (PubChem CID 135567126) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide
PubChem CID135567126
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Name4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide
SMILESCc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIInChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
InChIKeyVADYPHREEXKWAX-UHFFFAOYSA-N
XLogP4.60
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
The IUPAC name of 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide (CID 135567126) is 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
The canonical SMILES for 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide is Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12.
What is the InChIKey of 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
The InChIKey is VADYPHREEXKWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36).
What are the key properties of 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide has a molecular weight of 477.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide is sourced from PubChem (CID 135567126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).