methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate

C28H25Cl2N3O5 — CID 58567436

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N2C(=O)Cc3ccc(N(C)C)cc3C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H25Cl2N3O5/c1-32(2)19-12-9-17-14-24(34)33(27(36)20(17)15-19)18-10-7-16(8-11-18)13-23(28(37)38-3)31-26(35)25-21(29)5-4-6-22(25)30/h4-12,15,23H,13-14H2,1-3H3,(H,31,35)/t23-/m0/s1
InChIKeyFYGOHCPDDITOEN-QHCPKHFHSA-N
MW554.43 g/mol
LogP4.30
Rot. Bonds7

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate (PubChem CID 58567436) has the molecular formula C28H25Cl2N3O5 and a molecular weight of 554.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate
PubChem CID58567436
Molecular FormulaC28H25Cl2N3O5
Molecular Weight554.43 g/mol
Exact Mass553.12
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N2C(=O)Cc3ccc(N(C)C)cc3C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H25Cl2N3O5/c1-32(2)19-12-9-17-14-24(34)33(27(36)20(17)15-19)18-10-7-16(8-11-18)13-23(28(37)38-3)31-26(35)25-21(29)5-4-6-22(25)30/h4-12,15,23H,13-14H2,1-3H3,(H,31,35)/t23-/m0/s1
InChIKeyFYGOHCPDDITOEN-QHCPKHFHSA-N
XLogP4.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate
CID 164588607
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
CID 58915052
methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 20653586
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 10129419
[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 10153490
methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 164588616
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate (CID 58567436) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(N2C(=O)Cc3ccc(N(C)C)cc3C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate?
The InChIKey is FYGOHCPDDITOEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25Cl2N3O5/c1-32(2)19-12-9-17-14-24(34)33(27(36)20(17)15-19)18-10-7-16(8-11-18)13-23(28(37)38-3)31-26(35)25-21(29)5-4-6-22(25)30/h4-12,15,23H,13-14H2,1-3H3,(H,31,35)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate has a molecular weight of 554.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate is sourced from PubChem (CID 58567436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).