methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate

C22H30N2O5 — CID 42652018

IUPACmethyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCCC(=O)OC)C12CCCCC2
InChIInChI=1S/C22H30N2O5/c1-28-15-14-24-21(27)17-9-5-4-8-16(17)19(22(24)11-6-3-7-12-22)20(26)23-13-10-18(25)29-2/h4-5,8-9,19H,3,6-7,10-15H2,1-2H3,(H,23,26)
InChIKeyVHGVBBQVCWVZIB-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.25
Rot. Bonds7

About methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate

methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate (PubChem CID 42652018) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
PubChem CID42652018
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namemethyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCCC(=O)OC)C12CCCCC2
InChIInChI=1S/C22H30N2O5/c1-28-15-14-24-21(27)17-9-5-4-8-16(17)19(22(24)11-6-3-7-12-22)20(26)23-13-10-18(25)29-2/h4-5,8-9,19H,3,6-7,10-15H2,1-2H3,(H,23,26)
InChIKeyVHGVBBQVCWVZIB-UHFFFAOYSA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate (CID 42652018) is methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate is COCCN1C(=O)c2ccccc2C(C(=O)NCCC(=O)OC)C12CCCCC2.
What is the InChIKey of methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate?
The InChIKey is VHGVBBQVCWVZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-28-15-14-24-21(27)17-9-5-4-8-16(17)19(22(24)11-6-3-7-12-22)20(26)23-13-10-18(25)29-2/h4-5,8-9,19H,3,6-7,10-15H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate?
methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate has a molecular weight of 402.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate is sourced from PubChem (CID 42652018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).