6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C24H18N2O5 — CID 23060750

IUPAC6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESNc1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C24H18N2O5/c25-16-7-8-17-18(11-16)21(15-4-2-1-3-5-15)22(24(28)29)26(23(17)27)12-14-6-9-19-20(10-14)31-13-30-19/h1-11H,12-13,25H2,(H,28,29)
InChIKeyUBZNBBRFGCFQOW-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.73
Rot. Bonds4

About 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060750) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060750
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESNc1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(C(=O)O)c(-c3ccccc3)c2c1
InChIInChI=1S/C24H18N2O5/c25-16-7-8-17-18(11-16)21(15-4-2-1-3-5-15)22(24(28)29)26(23(17)27)12-14-6-9-19-20(10-14)31-13-30-19/h1-11H,12-13,25H2,(H,28,29)
InChIKeyUBZNBBRFGCFQOW-UHFFFAOYSA-N
XLogP3.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid
CID 86599556
2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 90763352
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid
CID 139688814
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
CID 53316759
2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one
CID 10180746
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060750) is 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is Nc1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(C(=O)O)c(-c3ccccc3)c2c1.
What is the InChIKey of 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is UBZNBBRFGCFQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c25-16-7-8-17-18(11-16)21(15-4-2-1-3-5-15)22(24(28)29)26(23(17)27)12-14-6-9-19-20(10-14)31-13-30-19/h1-11H,12-13,25H2,(H,28,29).
What are the key properties of 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).