2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H18N2O3 — CID 104559016

IUPAC2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESNC1C=CC(C(=O)N2CCc3c(cccc3C(=O)O)C2)C1
InChIInChI=1S/C16H18N2O3/c17-12-5-4-10(8-12)15(19)18-7-6-13-11(9-18)2-1-3-14(13)16(20)21/h1-5,10,12H,6-9,17H2,(H,20,21)
InChIKeyXFVCDXRLSCEWLA-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.17
Rot. Bonds2

About 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559016) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559016
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESNC1C=CC(C(=O)N2CCc3c(cccc3C(=O)O)C2)C1
InChIInChI=1S/C16H18N2O3/c17-12-5-4-10(8-12)15(19)18-7-6-13-11(9-18)2-1-3-14(13)16(20)21/h1-5,10,12H,6-9,17H2,(H,20,21)
InChIKeyXFVCDXRLSCEWLA-UHFFFAOYSA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
2-(thiolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557283
2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258
(4-aminocyclopent-2-en-1-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114409211
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559016) is 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is NC1C=CC(C(=O)N2CCc3c(cccc3C(=O)O)C2)C1.
What is the InChIKey of 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is XFVCDXRLSCEWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-12-5-4-10(8-12)15(19)18-7-6-13-11(9-18)2-1-3-14(13)16(20)21/h1-5,10,12H,6-9,17H2,(H,20,21).
What are the key properties of 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).