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

C27H21N5O3 — CID 135567125

IUPAC4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)
InChIKeyHILQRGHXDPSDBM-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.29
Rot. Bonds6

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

4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide (PubChem CID 135567125) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide
PubChem CID135567125
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC Name4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)
InChIKeyHILQRGHXDPSDBM-UHFFFAOYSA-N
XLogP4.29
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

IWR-1-endo
CID 44483163
4-[3-(8-Methyl-4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamido]-N-(Quinolin-8-Yl)benzamide
CID 135567126
N-(6-methyl-2-pyridinyl)-6-quinoxalinecarboxamide
CID 829895
IWR-1-exo
CID 1163034
3-[4-(Trifluoromethyl)phenyl]quinoxaline-5-carboxamide
CID 9922953
Quinoline-3-carboxylic acid adamantan-1-ylamide
CID 12042753
XR-9577
CID 15950351
3-(4-Cyanophenyl)quinoxaline-5-carboxamide
CID 25218518
3-(4-Aminophenyl)quinoxaline-5-carboxamide
CID 25218519
4-(cyclohexylamino)-N-quinolin-3-ylbenzamide
CID 44450288
4-[methyl(nonyl)amino]-N-quinolin-3-ylbenzamide
CID 44450300
4-[methyl(octyl)amino]-N-quinolin-3-ylbenzamide
CID 44450313

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
The IUPAC name of 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide (CID 135567125) is 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
The canonical SMILES for 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
The InChIKey is HILQRGHXDPSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35).
What are the key properties of 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide?
4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide has a molecular weight of 463.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-ylbenzamide is sourced from PubChem (CID 135567125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).