2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid

C21H19NO4 — CID 110457572

IUPAC2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(CC2(c3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C21H19NO4/c23-18(24)12-17-15-8-4-5-9-16(15)19(25)22(20(17)26)13-21(10-11-21)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,23,24)
InChIKeySBKPFVKXCFIOCN-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.96
Rot. Bonds5

About 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid

2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid (PubChem CID 110457572) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid
PubChem CID110457572
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(CC2(c3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C21H19NO4/c23-18(24)12-17-15-8-4-5-9-16(15)19(25)22(20(17)26)13-21(10-11-21)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,23,24)
InChIKeySBKPFVKXCFIOCN-UHFFFAOYSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid (CID 110457572) is 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid is O=C(O)CC1C(=O)N(CC2(c3ccccc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid?
The InChIKey is SBKPFVKXCFIOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-18(24)12-17-15-8-4-5-9-16(15)19(25)22(20(17)26)13-21(10-11-21)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,23,24).
What are the key properties of 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid?
2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-2-[(1-phenylcyclopropyl)methyl]-4H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 110457572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).