1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one

C24H26ClN5OS — CID 67014862

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one
SMILESNc1ncnc2cc(CN3C(=O)CN(CC=Cc4ccc(Cl)s4)C4CCCCC43)ccc12
InChIInChI=1S/C24H26ClN5OS/c25-22-10-8-17(32-22)4-3-11-29-14-23(31)30(21-6-2-1-5-20(21)29)13-16-7-9-18-19(12-16)27-15-28-24(18)26/h3-4,7-10,12,15,20-21H,1-2,5-6,11,13-14H2,(H2,26,27,28)
InChIKeyIAAABRKLIYEYTR-UHFFFAOYSA-N
MW468.03 g/mol
LogP4.60
Rot. Bonds5

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one (PubChem CID 67014862) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one
PubChem CID67014862
Molecular FormulaC24H26ClN5OS
Molecular Weight468.03 g/mol
Exact Mass467.15
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one
SMILESNc1ncnc2cc(CN3C(=O)CN(CC=Cc4ccc(Cl)s4)C4CCCCC43)ccc12
InChIInChI=1S/C24H26ClN5OS/c25-22-10-8-17(32-22)4-3-11-29-14-23(31)30(21-6-2-1-5-20(21)29)13-16-7-9-18-19(12-16)27-15-28-24(18)26/h3-4,7-10,12,15,20-21H,1-2,5-6,11,13-14H2,(H2,26,27,28)
InChIKeyIAAABRKLIYEYTR-UHFFFAOYSA-N
XLogP4.60
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.03
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one with MolForge

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-6-methyl-3-propylpiperazin-2-one
CID 67015075
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione
CID 69026379
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
CID 69024936
7-[[4-[3-(5-bromothiophen-2-yl)prop-2-enyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 141012316
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
CID 174448595
N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 70123009
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one (CID 67014862) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one is Nc1ncnc2cc(CN3C(=O)CN(CC=Cc4ccc(Cl)s4)C4CCCCC43)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one?
The InChIKey is IAAABRKLIYEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c25-22-10-8-17(32-22)4-3-11-29-14-23(31)30(21-6-2-1-5-20(21)29)13-16-7-9-18-19(12-16)27-15-28-24(18)26/h3-4,7-10,12,15,20-21H,1-2,5-6,11,13-14H2,(H2,26,27,28).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one has a molecular weight of 468.03 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one is sourced from PubChem (CID 67014862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).