2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C24H28N6O3 — CID 92582891

IUPAC2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESCC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Cn1nc2c3ccccc3nc(C3CC3)n2c1=O
InChIInChI=1S/C24H28N6O3/c1-24(2)22(32)26-17-9-5-6-10-18(17)30(24)19(31)13-28-23(33)29-20(14-11-12-14)25-16-8-4-3-7-15(16)21(29)27-28/h3-4,7-8,14,17-18H,5-6,9-13H2,1-2H3,(H,26,32)/t17-,18-/m1/s1
InChIKeyQOADAUHCXYYUPW-QZTJIDSGSA-N
MW448.53 g/mol
LogP1.97
Rot. Bonds3

About 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one

2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 92582891) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID92582891
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESCC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Cn1nc2c3ccccc3nc(C3CC3)n2c1=O
InChIInChI=1S/C24H28N6O3/c1-24(2)22(32)26-17-9-5-6-10-18(17)30(24)19(31)13-28-23(33)29-20(14-11-12-14)25-16-8-4-3-7-15(16)21(29)27-28/h3-4,7-8,14,17-18H,5-6,9-13H2,1-2H3,(H,26,32)/t17-,18-/m1/s1
InChIKeyQOADAUHCXYYUPW-QZTJIDSGSA-N
XLogP1.97
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-cyclopropyl-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 95807645
5-tert-butyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 16675961
(4aS,8aR)-4-[2-[5-amino-3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
CID 51592580
5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 92583928
N-cyclohexyl-N-methyl-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 46959041
5-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 46952351
4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate
CID 6969809
3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
CID 46972569
6-cyclopropylbenzimidazolo[1,2-c]quinazoline
CID 70651535
2-[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-N,N-diethylacetamide
CID 39488256
1-benzyl-3-(2-cyclohexyl-4-oxoquinazolin-3-yl)urea
CID 70838562
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 92582891) is 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one is CC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Cn1nc2c3ccccc3nc(C3CC3)n2c1=O.
What is the InChIKey of 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is QOADAUHCXYYUPW-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-24(2)22(32)26-17-9-5-6-10-18(17)30(24)19(31)13-28-23(33)29-20(14-11-12-14)25-16-8-4-3-7-15(16)21(29)27-28/h3-4,7-8,14,17-18H,5-6,9-13H2,1-2H3,(H,26,32)/t17-,18-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 448.53 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 92582891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).