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

C22H25Cl2N3O3 — CID 91052950

IUPACmethyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate
SMILESCCC(NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)OC
InChIInChI=1S/C22H25Cl2N3O3/c1-4-20(21(28)30-3)26-22(29)25-15-7-5-13(6-8-15)17-11-27(2)12-18-16(17)9-14(23)10-19(18)24/h5-10,17,20H,4,11-12H2,1-3H3,(H2,25,26,29)
InChIKeyVVJMBPJPBIFQMF-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.64
Rot. Bonds5

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

methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate (PubChem CID 91052950) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate
PubChem CID91052950
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Namemethyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate
SMILESCCC(NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)OC
InChIInChI=1S/C22H25Cl2N3O3/c1-4-20(21(28)30-3)26-22(29)25-15-7-5-13(6-8-15)17-11-27(2)12-18-16(17)9-14(23)10-19(18)24/h5-10,17,20H,4,11-12H2,1-3H3,(H2,25,26,29)
InChIKeyVVJMBPJPBIFQMF-UHFFFAOYSA-N
XLogP4.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate with MolForge

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Related Compounds

3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
2-[[4-(6,8-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
CID 135207539
(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 58906503
4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 11442662
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 20806516
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 159674949
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613
dimethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]butanedioate
CID 70906016
methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 67460026

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate?
The IUPAC name of methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate (CID 91052950) is methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate is CCC(NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate?
The InChIKey is VVJMBPJPBIFQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-4-20(21(28)30-3)26-22(29)25-15-7-5-13(6-8-15)17-11-27(2)12-18-16(17)9-14(23)10-19(18)24/h5-10,17,20H,4,11-12H2,1-3H3,(H2,25,26,29).
What are the key properties of methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate?
methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate has a molecular weight of 450.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 91052950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).