1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

C21H17N3O3 — CID 53317613

IUPAC1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#Cc1ccc2c(c1)CCN(Cc1cc(C(=O)O)c(=O)n3ccccc13)C2
InChIInChI=1S/C21H17N3O3/c22-11-14-4-5-16-12-23(8-6-15(16)9-14)13-17-10-18(21(26)27)20(25)24-7-2-1-3-19(17)24/h1-5,7,9-10H,6,8,12-13H2,(H,26,27)
InChIKeyVBOOBMVMQCRSGE-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.43
Rot. Bonds3

About 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53317613) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53317613
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#Cc1ccc2c(c1)CCN(Cc1cc(C(=O)O)c(=O)n3ccccc13)C2
InChIInChI=1S/C21H17N3O3/c22-11-14-4-5-16-12-23(8-6-15(16)9-14)13-17-10-18(21(26)27)20(25)24-7-2-1-3-19(17)24/h1-5,7,9-10H,6,8,12-13H2,(H,26,27)
InChIKeyVBOOBMVMQCRSGE-UHFFFAOYSA-N
XLogP2.43
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53317613) is 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is N#Cc1ccc2c(c1)CCN(Cc1cc(C(=O)O)c(=O)n3ccccc13)C2.
What is the InChIKey of 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is VBOOBMVMQCRSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c22-11-14-4-5-16-12-23(8-6-15(16)9-14)13-17-10-18(21(26)27)20(25)24-7-2-1-3-19(17)24/h1-5,7,9-10H,6,8,12-13H2,(H,26,27).
What are the key properties of 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53317613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).