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

C17H18N2O3 — CID 97030150

IUPACmethyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
SMILESCOC(=O)C[C@@H](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)/t14-/m1/s1
InChIKeyFNTGENQUFFJOBG-CQSZACIVSA-N
MW298.34 g/mol
LogP2.31
Rot. Bonds5

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

methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate (PubChem CID 97030150) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
PubChem CID97030150
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
SMILESCOC(=O)C[C@@H](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)/t14-/m1/s1
InChIKeyFNTGENQUFFJOBG-CQSZACIVSA-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 (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
The IUPAC name of methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate (CID 97030150) is methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate.
What is the SMILES notation for methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
The canonical SMILES for methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate is COC(=O)C[C@@H](NC(=O)c1nccc2ccccc12)C1CC1.
What is the InChIKey of methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
The InChIKey is FNTGENQUFFJOBG-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate?
methyl (3R)-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 (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate is sourced from PubChem (CID 97030150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).