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

C16H13N5O3 — CID 141303723

IUPAC3-[[3-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
SMILESCc1cc2ccccc2nc1-c1cc2n(n1)N2NC(=O)CC(=O)O
InChIInChI=1S/C16H13N5O3/c1-9-6-10-4-2-3-5-11(10)17-16(9)12-7-14-20(18-12)21(14)19-13(22)8-15(23)24/h2-7H,8H2,1H3,(H,19,22)(H,23,24)
InChIKeyIPNFHRIQVUJCGW-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.50
Rot. Bonds4

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

3-[[3-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid (PubChem CID 141303723) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[[3-(3-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-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
PubChem CID141303723
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name3-[[3-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid
SMILESCc1cc2ccccc2nc1-c1cc2n(n1)N2NC(=O)CC(=O)O
InChIInChI=1S/C16H13N5O3/c1-9-6-10-4-2-3-5-11(10)17-16(9)12-7-14-20(18-12)21(14)19-13(22)8-15(23)24/h2-7H,8H2,1H3,(H,19,22)(H,23,24)
InChIKeyIPNFHRIQVUJCGW-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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-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-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid (CID 141303723) is 3-[[3-(3-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-(3-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-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid is Cc1cc2ccccc2nc1-c1cc2n(n1)N2NC(=O)CC(=O)O.
What is the InChIKey of 3-[[3-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid?
The InChIKey is IPNFHRIQVUJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-9-6-10-4-2-3-5-11(10)17-16(9)12-7-14-20(18-12)21(14)19-13(22)8-15(23)24/h2-7H,8H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 3-[[3-(3-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoic acid?
3-[[3-(3-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-(3-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 141303723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).