2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C18H17N3O3 — CID 167876722

IUPAC2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cncnc2C2CC2)Cc2ccccc21
InChIInChI=1S/C18H17N3O3/c22-17(14-7-19-10-20-16(14)11-5-6-11)21-8-12-3-1-2-4-13(12)15(9-21)18(23)24/h1-4,7,10-11,15H,5-6,8-9H2,(H,23,24)
InChIKeySOLGTFPJGJPRCK-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.18
Rot. Bonds3

About 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 167876722) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID167876722
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cncnc2C2CC2)Cc2ccccc21
InChIInChI=1S/C18H17N3O3/c22-17(14-7-19-10-20-16(14)11-5-6-11)21-8-12-3-1-2-4-13(12)15(9-21)18(23)24/h1-4,7,10-11,15H,5-6,8-9H2,(H,23,24)
InChIKeySOLGTFPJGJPRCK-UHFFFAOYSA-N
XLogP2.18
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopropylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534067
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104901202
2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534113
2-(cyclopentylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262768
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 66010697
2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262900
2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 167791761

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 167876722) is 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C(=O)c2cncnc2C2CC2)Cc2ccccc21.
What is the InChIKey of 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is SOLGTFPJGJPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-17(14-7-19-10-20-16(14)11-5-6-11)21-8-12-3-1-2-4-13(12)15(9-21)18(23)24/h1-4,7,10-11,15H,5-6,8-9H2,(H,23,24).
What are the key properties of 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 167876722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).