dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate

C23H25Cl2N3O5 — CID 46843171

IUPACdimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)OC
InChIInChI=1S/C23H25Cl2N3O5/c1-28-11-17(16-8-14(24)9-19(25)18(16)12-28)13-4-6-15(7-5-13)26-23(31)27-20(22(30)33-3)10-21(29)32-2/h4-9,17,20H,10-12H2,1-3H3,(H2,26,27,31)/t17?,20-/m0/s1
InChIKeyCYNSFYOPJACSLB-OZBJMMHXSA-N
MW494.38 g/mol
LogP3.80
Rot. Bonds6

About dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate

dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate (PubChem CID 46843171) has the molecular formula C23H25Cl2N3O5 and a molecular weight of 494.38 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate
PubChem CID46843171
Molecular FormulaC23H25Cl2N3O5
Molecular Weight494.38 g/mol
Exact Mass493.12
IUPAC Namedimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)OC
InChIInChI=1S/C23H25Cl2N3O5/c1-28-11-17(16-8-14(24)9-19(25)18(16)12-28)13-4-6-15(7-5-13)26-23(31)27-20(22(30)33-3)10-21(29)32-2/h4-9,17,20H,10-12H2,1-3H3,(H2,26,27,31)/t17?,20-/m0/s1
InChIKeyCYNSFYOPJACSLB-OZBJMMHXSA-N
XLogP3.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate (CID 46843171) is dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate is COC(=O)C[C@H](NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate?
The InChIKey is CYNSFYOPJACSLB-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5/c1-28-11-17(16-8-14(24)9-19(25)18(16)12-28)13-4-6-15(7-5-13)26-23(31)27-20(22(30)33-3)10-21(29)32-2/h4-9,17,20H,10-12H2,1-3H3,(H2,26,27,31)/t17?,20-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate?
dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate has a molecular weight of 494.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioate is sourced from PubChem (CID 46843171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).