2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

C31H37Cl2N3O4 — CID 20601229

IUPAC2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCc1ccc(N2CC(CC(=O)O)(CC(=O)N3CCCC4CCCCC43)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C31H37Cl2N3O4/c1-21-8-12-25(13-9-21)36-20-31(17-29(38)39,16-28(37)35-14-4-6-22-5-2-3-7-27(22)35)19-34(30(36)40)18-23-10-11-24(32)15-26(23)33/h8-13,15,22,27H,2-7,14,16-20H2,1H3,(H,38,39)
InChIKeyJBHRITAIJNTUOL-UHFFFAOYSA-N
MW586.56 g/mol
LogP6.78
Rot. Bonds7

About 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601229) has the molecular formula C31H37Cl2N3O4 and a molecular weight of 586.56 g/mol. Its IUPAC name is 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID20601229
Molecular FormulaC31H37Cl2N3O4
Molecular Weight586.56 g/mol
Exact Mass585.22
IUPAC Name2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCc1ccc(N2CC(CC(=O)O)(CC(=O)N3CCCC4CCCCC43)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C31H37Cl2N3O4/c1-21-8-12-25(13-9-21)36-20-31(17-29(38)39,16-28(37)35-14-4-6-22-5-2-3-7-27(22)35)19-34(30(36)40)18-23-10-11-24(32)15-26(23)33/h8-13,15,22,27H,2-7,14,16-20H2,1H3,(H,38,39)
InChIKeyJBHRITAIJNTUOL-UHFFFAOYSA-N
XLogP6.78
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601155
2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601233
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601151
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601168
2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601176
2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601235
2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768536
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene
CID 142078816
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one
CID 20601090
(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51151586
4-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4904369

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601229) is 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)(CC(=O)N3CCCC4CCCCC43)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is JBHRITAIJNTUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4/c1-21-8-12-25(13-9-21)36-20-31(17-29(38)39,16-28(37)35-14-4-6-22-5-2-3-7-27(22)35)19-34(30(36)40)18-23-10-11-24(32)15-26(23)33/h8-13,15,22,27H,2-7,14,16-20H2,1H3,(H,38,39).
What are the key properties of 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 586.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).