2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid

C19H19NO4 — CID 51049324

IUPAC2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccco2)C12CCCC2
InChIInChI=1S/C19H19NO4/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/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,22,23)
InChIKeyPOZIYBSVYVDVDW-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.42
Rot. Bonds3

About 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid

2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (PubChem CID 51049324) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
PubChem CID51049324
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccco2)C12CCCC2
InChIInChI=1S/C19H19NO4/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/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,22,23)
InChIKeyPOZIYBSVYVDVDW-UHFFFAOYSA-N
XLogP3.42
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-threo-N-(2-Methylfuran)methylphenidate
CID 52947085
5-[4-(2-Furylcarbonyl)piperazino]-5-oxo-3-phenylpentanoic acid
CID 2812276
2-(2-Furylmethyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 2826345
2-(Furan-2-carbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 3096256
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 2365408
3-(4-Ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241439
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] benzoate
CID 3324536
Ethyl 1-(3-methyl-2-furoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 16187782
Ethyl 1-(5-methoxy-2-furoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate
CID 24793205
(3R,4R)-3-(benzofuran-2-yl)-2-((S)-2-methylbutyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44244518
(3R,4R)-3-(4-((cis)-4-methylcyclohexyloxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591612
(3R,4R)-3-(4-(benzyloxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591627

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The IUPAC name of 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (CID 51049324) is 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The canonical SMILES for 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2ccco2)C12CCCC2.
What is the InChIKey of 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The InChIKey is POZIYBSVYVDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/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/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,22,23).
What are the key properties of 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is sourced from PubChem (CID 51049324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).