2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid

C27H21N7O3 — CID 146559572

IUPAC2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ncc5ccc(C(=O)O)cc5n4)cc3C2=O)n1
InChIInChI=1S/C27H21N7O3/c1-15(2)34-14-29-32-25(34)21-4-3-5-23(30-21)33-13-19-9-6-16(10-20(19)26(33)35)24-28-12-18-8-7-17(27(36)37)11-22(18)31-24/h3-12,14-15H,13H2,1-2H3,(H,36,37)
InChIKeyQJFIPQKTXULPHC-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.39
Rot. Bonds5

About 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid

2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid (PubChem CID 146559572) has the molecular formula C27H21N7O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid
PubChem CID146559572
Molecular FormulaC27H21N7O3
Molecular Weight491.51 g/mol
Exact Mass491.17
IUPAC Name2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ncc5ccc(C(=O)O)cc5n4)cc3C2=O)n1
InChIInChI=1S/C27H21N7O3/c1-15(2)34-14-29-32-25(34)21-4-3-5-23(30-21)33-13-19-9-6-16(10-20(19)26(33)35)24-28-12-18-8-7-17(27(36)37)11-22(18)31-24/h3-12,14-15H,13H2,1-2H3,(H,36,37)
InChIKeyQJFIPQKTXULPHC-UHFFFAOYSA-N
XLogP4.39
TPSA126.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid?
The IUPAC name of 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid (CID 146559572) is 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid?
The canonical SMILES for 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ncc5ccc(C(=O)O)cc5n4)cc3C2=O)n1.
What is the InChIKey of 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid?
The InChIKey is QJFIPQKTXULPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O3/c1-15(2)34-14-29-32-25(34)21-4-3-5-23(30-21)33-13-19-9-6-16(10-20(19)26(33)35)24-28-12-18-8-7-17(27(36)37)11-22(18)31-24/h3-12,14-15H,13H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid?
2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid has a molecular weight of 491.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid is sourced from PubChem (CID 146559572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).