methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate

C17H18N2O3 — CID 71858602

IUPACmethyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1nccc2ccccc12)C1CC1
InChIInChI=1S/C17H18N2O3/c1-22-15(20)10-14(12-6-7-12)19-17(21)16-13-5-3-2-4-11(13)8-9-18-16/h2-5,8-9,12,14H,6-7,10H2,1H3,(H,19,21)
InChIKeyFNTGENQUFFJOBG-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.31
Rot. Bonds5

About methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate

methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate (PubChem CID 71858602) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
PubChem CID71858602
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1nccc2ccccc12)C1CC1
InChIInChI=1S/C17H18N2O3/c1-22-15(20)10-14(12-6-7-12)19-17(21)16-13-5-3-2-4-11(13)8-9-18-16/h2-5,8-9,12,14H,6-7,10H2,1H3,(H,19,21)
InChIKeyFNTGENQUFFJOBG-UHFFFAOYSA-N
XLogP2.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate (CID 71858602) is methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate is COC(=O)CC(NC(=O)c1nccc2ccccc12)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
The InChIKey is FNTGENQUFFJOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-15(20)10-14(12-6-7-12)19-17(21)16-13-5-3-2-4-11(13)8-9-18-16/h2-5,8-9,12,14H,6-7,10H2,1H3,(H,19,21).
What are the key properties of methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate has a molecular weight of 298.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate is sourced from PubChem (CID 71858602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).