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

C18H17N3O3 — CID 125150886

IUPAC(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1ccnc(C2CC2)n1
InChIInChI=1S/C18H17N3O3/c22-17(14-7-8-19-16(20-14)11-5-6-11)21-10-13-4-2-1-3-12(13)9-15(21)18(23)24/h1-4,7-8,11,15H,5-6,9-10H2,(H,23,24)/t15-/m1/s1
InChIKeyGQQQGXNVAAPMGD-OAHLLOKOSA-N
MW323.35 g/mol
LogP2.01
Rot. Bonds3

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

(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125150886) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125150886
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1ccnc(C2CC2)n1
InChIInChI=1S/C18H17N3O3/c22-17(14-7-8-19-16(20-14)11-5-6-11)21-10-13-4-2-1-3-12(13)9-15(21)18(23)24/h1-4,7-8,11,15H,5-6,9-10H2,(H,23,24)/t15-/m1/s1
InChIKeyGQQQGXNVAAPMGD-OAHLLOKOSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-N-cyclopropyl-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167949850
(2S)-1-(2-cyclopropylpyrimidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 125149419
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 118764468
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517826
(3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125153926
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125150886) is (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1ccnc(C2CC2)n1.
What is the InChIKey of (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GQQQGXNVAAPMGD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-17(14-7-8-19-16(20-14)11-5-6-11)21-10-13-4-2-1-3-12(13)9-15(21)18(23)24/h1-4,7-8,11,15H,5-6,9-10H2,(H,23,24)/t15-/m1/s1.
What are the key properties of (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125150886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).