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

C15H14N2O3 — CID 65263251

IUPAC2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc[nH]2)Cc2ccccc21
InChIInChI=1S/C15H14N2O3/c18-14(13-6-3-7-16-13)17-8-10-4-1-2-5-11(10)12(9-17)15(19)20/h1-7,12,16H,8-9H2,(H,19,20)
InChIKeyKOIZMHFFQHKVBX-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.84
Rot. Bonds2

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

2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65263251) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65263251
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc[nH]2)Cc2ccccc21
InChIInChI=1S/C15H14N2O3/c18-14(13-6-3-7-16-13)17-8-10-4-1-2-5-11(10)12(9-17)15(19)20/h1-7,12,16H,8-9H2,(H,19,20)
InChIKeyKOIZMHFFQHKVBX-UHFFFAOYSA-N
XLogP1.84
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65263251) is 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc[nH]2)Cc2ccccc21.
What is the InChIKey of 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is KOIZMHFFQHKVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-14(13-6-3-7-16-13)17-8-10-4-1-2-5-11(10)12(9-17)15(19)20/h1-7,12,16H,8-9H2,(H,19,20).
What are the key properties of 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65263251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).