(3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H21N5O3 — CID 170716162

IUPAC(3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-c2ccncc2)n(-c2cccc3cccnc23)n1
InChIInChI=1S/C28H21N5O3/c34-27(32-17-21-6-2-1-5-20(21)15-25(32)28(35)36)22-16-24(18-10-13-29-14-11-18)33(31-22)23-9-3-7-19-8-4-12-30-26(19)23/h1-14,16,25H,15,17H2,(H,35,36)/t25-/m0/s1
InChIKeySNHQXRUKQVKDMA-VWLOTQADSA-N
MW475.51 g/mol
LogP4.13
Rot. Bonds4

About (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 170716162) has the molecular formula C28H21N5O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID170716162
Molecular FormulaC28H21N5O3
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC Name(3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-c2ccncc2)n(-c2cccc3cccnc23)n1
InChIInChI=1S/C28H21N5O3/c34-27(32-17-21-6-2-1-5-20(21)15-25(32)28(35)36)22-16-24(18-10-13-29-14-11-18)33(31-22)23-9-3-7-19-8-4-12-30-26(19)23/h1-14,16,25H,15,17H2,(H,35,36)/t25-/m0/s1
InChIKeySNHQXRUKQVKDMA-VWLOTQADSA-N
XLogP4.13
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-(5-phenyl-1-pyridazin-4-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 170716091
2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 139010435
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125150886
(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-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125153926
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307
(3S)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608308
(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702364
(3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 170716000
(3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124696144

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 170716162) is (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-c2ccncc2)n(-c2cccc3cccnc23)n1.
What is the InChIKey of (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SNHQXRUKQVKDMA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H21N5O3/c34-27(32-17-21-6-2-1-5-20(21)15-25(32)28(35)36)22-16-24(18-10-13-29-14-11-18)33(31-22)23-9-3-7-19-8-4-12-30-26(19)23/h1-14,16,25H,15,17H2,(H,35,36)/t25-/m0/s1.
What are the key properties of (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-pyridin-4-yl-1-quinolin-8-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 170716162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).