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

C18H17N5O3 — CID 141412831

IUPACethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3cc(C)c4ccccc4n3)nn21
InChIInChI=1S/C18H17N5O3/c1-3-26-18(25)10-16(24)21-23-17-9-15(20-22(17)23)14-8-11(2)12-6-4-5-7-13(12)19-14/h4-9H,3,10H2,1-2H3,(H,21,24)
InChIKeyXVVLXOWVUYACNK-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.97
Rot. Bonds5

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

ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate (PubChem CID 141412831) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
PubChem CID141412831
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Nameethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NN1c2cc(-c3cc(C)c4ccccc4n3)nn21
InChIInChI=1S/C18H17N5O3/c1-3-26-18(25)10-16(24)21-23-17-9-15(20-22(17)23)14-8-11(2)12-6-4-5-7-13(12)19-14/h4-9H,3,10H2,1-2H3,(H,21,24)
InChIKeyXVVLXOWVUYACNK-UHFFFAOYSA-N
XLogP1.97
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The IUPAC name of 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) is ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NN1c2cc(-c3cc(C)c4ccccc4n3)nn21.
What is the InChIKey of ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
The InChIKey is XVVLXOWVUYACNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-3-26-18(25)10-16(24)21-23-17-9-15(20-22(17)23)14-8-11(2)12-6-4-5-7-13(12)19-14/h4-9H,3,10H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate?
ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate has a molecular weight of 351.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(4-methylquinolin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 141412831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).