2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C16H20N2O3 — CID 66010697

IUPAC2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESNC1CCC(C(=O)N2Cc3ccccc3C(C(=O)O)C2)C1
InChIInChI=1S/C16H20N2O3/c17-12-6-5-10(7-12)15(19)18-8-11-3-1-2-4-13(11)14(9-18)16(20)21/h1-4,10,12,14H,5-9,17H2,(H,20,21)
InChIKeyVDPYCUWZRJCLJT-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.32
Rot. Bonds2

About 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 66010697) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID66010697
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESNC1CCC(C(=O)N2Cc3ccccc3C(C(=O)O)C2)C1
InChIInChI=1S/C16H20N2O3/c17-12-6-5-10(7-12)15(19)18-8-11-3-1-2-4-13(11)14(9-18)16(20)21/h1-4,10,12,14H,5-9,17H2,(H,20,21)
InChIKeyVDPYCUWZRJCLJT-UHFFFAOYSA-N
XLogP1.32
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 66010697) is 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is NC1CCC(C(=O)N2Cc3ccccc3C(C(=O)O)C2)C1.
What is the InChIKey of 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is VDPYCUWZRJCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-12-6-5-10(7-12)15(19)18-8-11-3-1-2-4-13(11)14(9-18)16(20)21/h1-4,10,12,14H,5-9,17H2,(H,20,21).
What are the key properties of 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 66010697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).