3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

C28H22N6O5 — CID 44555661

IUPAC3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1cnc(-c2cc(C(=O)O)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H22N6O5/c1-39-22-13-31-24(20-11-21(28(37)38)33-32-20)25-23(22)18(12-30-25)26(35)27(36)34-10-8-16-15(14-34)5-4-6-17(16)19-7-2-3-9-29-19/h2-7,9,11-13,30H,8,10,14H2,1H3,(H,32,33)(H,37,38)
InChIKeyVSABUOSQKAMULL-UHFFFAOYSA-N
MW522.52 g/mol
LogP3.49
Rot. Bonds6

About 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 44555661) has the molecular formula C28H22N6O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID44555661
Molecular FormulaC28H22N6O5
Molecular Weight522.52 g/mol
Exact Mass522.17
IUPAC Name3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1cnc(-c2cc(C(=O)O)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H22N6O5/c1-39-22-13-31-24(20-11-21(28(37)38)33-32-20)25-23(22)18(12-30-25)26(35)27(36)34-10-8-16-15(14-34)5-4-6-17(16)19-7-2-3-9-29-19/h2-7,9,11-13,30H,8,10,14H2,1H3,(H,32,33)(H,37,38)
InChIKeyVSABUOSQKAMULL-UHFFFAOYSA-N
XLogP3.49
TPSA154.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (CID 44555661) is 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is COc1cnc(-c2cc(C(=O)O)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12.
What is the InChIKey of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is VSABUOSQKAMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O5/c1-39-22-13-31-24(20-11-21(28(37)38)33-32-20)25-23(22)18(12-30-25)26(35)27(36)34-10-8-16-15(14-34)5-4-6-17(16)19-7-2-3-9-29-19/h2-7,9,11-13,30H,8,10,14H2,1H3,(H,32,33)(H,37,38).
What are the key properties of 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 522.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 44555661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).