2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid

C18H16N2O3 — CID 122056342

IUPAC2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2Cc3ccccc3C3(CC3)C2)c1
InChIInChI=1S/C18H16N2O3/c21-16(15-9-12(17(22)23)5-8-19-15)20-10-13-3-1-2-4-14(13)18(11-20)6-7-18/h1-5,8-9H,6-7,10-11H2,(H,22,23)
InChIKeyJZUFDLFGSAOAPD-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.47
Rot. Bonds2

About 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid

2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid (PubChem CID 122056342) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid
PubChem CID122056342
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2Cc3ccccc3C3(CC3)C2)c1
InChIInChI=1S/C18H16N2O3/c21-16(15-9-12(17(22)23)5-8-19-15)20-10-13-3-1-2-4-14(13)18(11-20)6-7-18/h1-5,8-9H,6-7,10-11H2,(H,22,23)
InChIKeyJZUFDLFGSAOAPD-UHFFFAOYSA-N
XLogP2.47
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(spiro[2H-indole-3,1'-cyclopentane]-1-carbonyl)pyridine-4-carboxylic acid
CID 122055995
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxamide
CID 109081387
2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055855
2-(5-oxa-8-azaspiro[3.5]nonane-8-carbonyl)pyridine-4-carboxylic acid
CID 122056337
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
CID 122055916
2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
CID 166408836
2-(3,3,4-trimethylpiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122056218
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-diethylpyridine-4-carboxamide
CID 109087887
[2-(2,3-dihydroindole-1-carbonyl)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109087851
2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055521
7-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)-3H-quinazolin-4-one
CID 155954004
[6-(benzimidazol-1-yl)-3-pyridinyl]-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethanone
CID 119043755

Frequently Asked Questions

What is the IUPAC name of 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid (CID 122056342) is 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(C(=O)N2Cc3ccccc3C3(CC3)C2)c1.
What is the InChIKey of 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid?
The InChIKey is JZUFDLFGSAOAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-16(15-9-12(17(22)23)5-8-19-15)20-10-13-3-1-2-4-14(13)18(11-20)6-7-18/h1-5,8-9H,6-7,10-11H2,(H,22,23).
What are the key properties of 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid?
2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 122056342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).