3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid

C16H13N5O3 — CID 141303711

IUPAC3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(-c2cc3n(n2)N3NC(=O)CC(=O)O)nc2ccccc12
InChIInChI=1S/C16H13N5O3/c1-9-6-12(17-11-5-3-2-4-10(9)11)13-7-15-20(18-13)21(15)19-14(22)8-16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,23,24)
InChIKeyPAXIQQFOJNAQCA-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.50
Rot. Bonds4

About 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid

3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid (PubChem CID 141303711) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
PubChem CID141303711
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(-c2cc3n(n2)N3NC(=O)CC(=O)O)nc2ccccc12
InChIInChI=1S/C16H13N5O3/c1-9-6-12(17-11-5-3-2-4-10(9)11)13-7-15-20(18-13)21(15)19-14(22)8-16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,23,24)
InChIKeyPAXIQQFOJNAQCA-UHFFFAOYSA-N
XLogP1.50
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[[3-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412830
Ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412832
ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406008
ethyl 3-[[5-(3-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67408765
3-[[3-(3-Methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
CID 141303723
Ethyl 3-[[3-(3,8-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412824
Ethyl 3-[[3-(3,6-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412826
Ethyl 3-[[3-(3,5-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412827
Ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412831
Ethyl 3-oxo-3-[[3-(3,6,7-trimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]propanoate
CID 141412834
Ethyl 3-[[3-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412835
Ethyl 3-[[3-(3,7-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412838

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid (CID 141303711) is 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid is Cc1cc(-c2cc3n(n2)N3NC(=O)CC(=O)O)nc2ccccc12.
What is the InChIKey of 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid?
The InChIKey is PAXIQQFOJNAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-9-6-12(17-11-5-3-2-4-10(9)11)13-7-15-20(18-13)21(15)19-14(22)8-16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid?
3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid has a molecular weight of 323.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 141303711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).