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

C14H18N2O4 — CID 121034747

IUPACmethyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCC(=O)Nc1ccc2c(c1)CN(C(=O)OC)CC2
InChIInChI=1S/C14H18N2O4/c1-19-9-13(17)15-12-4-3-10-5-6-16(14(18)20-2)8-11(10)7-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17)
InChIKeyAPZDLTFQIKENKR-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.40
Rot. Bonds3

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

methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034747) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034747
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCC(=O)Nc1ccc2c(c1)CN(C(=O)OC)CC2
InChIInChI=1S/C14H18N2O4/c1-19-9-13(17)15-12-4-3-10-5-6-16(14(18)20-2)8-11(10)7-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17)
InChIKeyAPZDLTFQIKENKR-UHFFFAOYSA-N
XLogP1.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxyacetamide
CID 16943271
methyl 7-[[2-(3-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034795
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034921
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-fluorophenoxy)acetamide
CID 16942902

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034747) is methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COCC(=O)Nc1ccc2c(c1)CN(C(=O)OC)CC2.
What is the InChIKey of methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is APZDLTFQIKENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-19-9-13(17)15-12-4-3-10-5-6-16(14(18)20-2)8-11(10)7-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17).
What are the key properties of methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).