methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate

C22H30N2O4 — CID 99984524

IUPACmethyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCC2
InChIInChI=1S/C22H30N2O4/c1-14(2)13-24-20(26)17-10-6-5-9-16(17)18(22(24)11-7-8-12-22)19(25)23-15(3)21(27)28-4/h5-6,9-10,14-15,18H,7-8,11-13H2,1-4H3,(H,23,25)/t15-,18+/m1/s1
InChIKeyXRBJGTBSGCABGI-QAPCUYQASA-N
MW386.49 g/mol
LogP2.87
Rot. Bonds5

About methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate

methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate (PubChem CID 99984524) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
PubChem CID99984524
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCC2
InChIInChI=1S/C22H30N2O4/c1-14(2)13-24-20(26)17-10-6-5-9-16(17)18(22(24)11-7-8-12-22)19(25)23-15(3)21(27)28-4/h5-6,9-10,14-15,18H,7-8,11-13H2,1-4H3,(H,23,25)/t15-,18+/m1/s1
InChIKeyXRBJGTBSGCABGI-QAPCUYQASA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate (CID 99984524) is methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCC2.
What is the InChIKey of methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate?
The InChIKey is XRBJGTBSGCABGI-QAPCUYQASA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14(2)13-24-20(26)17-10-6-5-9-16(17)18(22(24)11-7-8-12-22)19(25)23-15(3)21(27)28-4/h5-6,9-10,14-15,18H,7-8,11-13H2,1-4H3,(H,23,25)/t15-,18+/m1/s1.
What are the key properties of methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate?
methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate has a molecular weight of 386.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate is sourced from PubChem (CID 99984524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).