(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid

C19H23NO4 — CID 94217929

IUPAC(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2
InChIInChI=1S/C19H23NO4/c21-17-15-8-2-1-7-14(15)16(18(22)23)19(9-3-4-10-19)20(17)12-13-6-5-11-24-13/h1-2,7-8,13,16H,3-6,9-12H2,(H,22,23)/t13-,16-/m0/s1
InChIKeyNOMFZOJMJFQLRP-BBRMVZONSA-N
MW329.40 g/mol
LogP2.80
Rot. Bonds3

About (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid

(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (PubChem CID 94217929) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
PubChem CID94217929
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2
InChIInChI=1S/C19H23NO4/c21-17-15-8-2-1-7-14(15)16(18(22)23)19(9-3-4-10-19)20(17)12-13-6-5-11-24-13/h1-2,7-8,13,16H,3-6,9-12H2,(H,22,23)/t13-,16-/m0/s1
InChIKeyNOMFZOJMJFQLRP-BBRMVZONSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid with MolForge

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Related Compounds

(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 98233621
N-butan-2-yl-1-oxo-2-(oxolan-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 53368453
(4R)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557786
(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389535
(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 97161800
(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95858973
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95792434
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 53214404
2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 51049324
(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391569
3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one
CID 47013379

Frequently Asked Questions

What is the IUPAC name of (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The IUPAC name of (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (CID 94217929) is (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.
What is the SMILES notation for (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The canonical SMILES for (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2.
What is the InChIKey of (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The InChIKey is NOMFZOJMJFQLRP-BBRMVZONSA-N. The full InChI is InChI=1S/C19H23NO4/c21-17-15-8-2-1-7-14(15)16(18(22)23)19(9-3-4-10-19)20(17)12-13-6-5-11-24-13/h1-2,7-8,13,16H,3-6,9-12H2,(H,22,23)/t13-,16-/m0/s1.
What are the key properties of (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is sourced from PubChem (CID 94217929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).