methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate

C21H22N2O4 — CID 97266479

IUPACmethyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-23-19(14-8-4-3-5-9-14)18(20(25)22-13-12-17(24)27-2)15-10-6-7-11-16(15)21(23)26/h3-11,18-19H,12-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
InChIKeyIGCOJMZOBNFNNE-RTBURBONSA-N
MW366.42 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate

methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate (PubChem CID 97266479) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
PubChem CID97266479
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-23-19(14-8-4-3-5-9-14)18(20(25)22-13-12-17(24)27-2)15-10-6-7-11-16(15)21(23)26/h3-11,18-19H,12-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
InChIKeyIGCOJMZOBNFNNE-RTBURBONSA-N
XLogP2.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate (CID 97266479) is methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccccc1.
What is the InChIKey of methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The InChIKey is IGCOJMZOBNFNNE-RTBURBONSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-23-19(14-8-4-3-5-9-14)18(20(25)22-13-12-17(24)27-2)15-10-6-7-11-16(15)21(23)26/h3-11,18-19H,12-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1.
What are the key properties of methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate has a molecular weight of 366.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate is sourced from PubChem (CID 97266479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).