8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C21H20N2O3 — CID 23019686

IUPAC8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CN)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H20N2O3/c1-12-16(14-4-2-13(11-22)3-5-14)8-9-23-19(12)17(15-6-7-15)10-18(20(23)24)21(25)26/h2-5,8-10,15H,6-7,11,22H2,1H3,(H,25,26)
InChIKeyXEKZSIVSJQOZLD-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.31
Rot. Bonds4

About 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 23019686) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID23019686
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CN)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H20N2O3/c1-12-16(14-4-2-13(11-22)3-5-14)8-9-23-19(12)17(15-6-7-15)10-18(20(23)24)21(25)26/h2-5,8-10,15H,6-7,11,22H2,1H3,(H,25,26)
InChIKeyXEKZSIVSJQOZLD-UHFFFAOYSA-N
XLogP3.31
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 23019686) is 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(CN)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is XEKZSIVSJQOZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12-16(14-4-2-13(11-22)3-5-14)8-9-23-19(12)17(15-6-7-15)10-18(20(23)24)21(25)26/h2-5,8-10,15H,6-7,11,22H2,1H3,(H,25,26).
What are the key properties of 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 23019686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).