methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H21N3O3 — CID 121034895

IUPACmethyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1
InChIInChI=1S/C19H21N3O3/c1-13-4-3-5-16(10-13)20-18(23)21-17-7-6-14-8-9-22(19(24)25-2)12-15(14)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H2,20,21,23)
InChIKeyKZWGFZYPVOXFJZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.76
Rot. Bonds2

About methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034895) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034895
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1
InChIInChI=1S/C19H21N3O3/c1-13-4-3-5-16(10-13)20-18(23)21-17-7-6-14-8-9-22(19(24)25-2)12-15(14)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H2,20,21,23)
InChIKeyKZWGFZYPVOXFJZ-UHFFFAOYSA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-[[2-(3-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034795
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034921
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
6,7-dimethoxy-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27869928
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(3-methylphenyl)acetamide
CID 16942868
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034862
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034895) is methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1.
What is the InChIKey of methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KZWGFZYPVOXFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-4-3-5-16(10-13)20-18(23)21-17-7-6-14-8-9-22(19(24)25-2)12-15(14)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H2,20,21,23).
What are the key properties of methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).