2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid

C21H22N4O4 — CID 138634377

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(=O)NCC(O)CN3CCc4ccccc4C3)cn2c1
InChIInChI=1S/C21H22N4O4/c26-17(12-24-8-7-14-3-1-2-4-15(14)10-24)9-22-20(27)18-13-25-11-16(21(28)29)5-6-19(25)23-18/h1-6,11,13,17,26H,7-10,12H2,(H,22,27)(H,28,29)
InChIKeyRXLNWCWRVUQUBC-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.18
Rot. Bonds6

About 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid

2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid (PubChem CID 138634377) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid
PubChem CID138634377
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(=O)NCC(O)CN3CCc4ccccc4C3)cn2c1
InChIInChI=1S/C21H22N4O4/c26-17(12-24-8-7-14-3-1-2-4-15(14)10-24)9-22-20(27)18-13-25-11-16(21(28)29)5-6-19(25)23-18/h1-6,11,13,17,26H,7-10,12H2,(H,22,27)(H,28,29)
InChIKeyRXLNWCWRVUQUBC-UHFFFAOYSA-N
XLogP1.18
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid (CID 138634377) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid is O=C(O)c1ccc2nc(C(=O)NCC(O)CN3CCc4ccccc4C3)cn2c1.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The InChIKey is RXLNWCWRVUQUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-17(12-24-8-7-14-3-1-2-4-15(14)10-24)9-22-20(27)18-13-25-11-16(21(28)29)5-6-19(25)23-18/h1-6,11,13,17,26H,7-10,12H2,(H,22,27)(H,28,29).
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid?
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 138634377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).