2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid

C17H18N4O5 — CID 66658622

IUPAC2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(C3CC=CCC3)nnc21
InChIInChI=1S/C17H18N4O5/c1-21-15-10(7-11(19-20-15)9-5-3-2-4-6-9)14(24)13(17(21)26)16(25)18-8-12(22)23/h2-3,7,9,24H,4-6,8H2,1H3,(H,18,25)(H,22,23)
InChIKeyRUDGZKGPQMIUGN-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.67
Rot. Bonds4

About 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid

2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid (PubChem CID 66658622) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid
PubChem CID66658622
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(C3CC=CCC3)nnc21
InChIInChI=1S/C17H18N4O5/c1-21-15-10(7-11(19-20-15)9-5-3-2-4-6-9)14(24)13(17(21)26)16(25)18-8-12(22)23/h2-3,7,9,24H,4-6,8H2,1H3,(H,18,25)(H,22,23)
InChIKeyRUDGZKGPQMIUGN-UHFFFAOYSA-N
XLogP0.67
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid (CID 66658622) is 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(C3CC=CCC3)nnc21.
What is the InChIKey of 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid?
The InChIKey is RUDGZKGPQMIUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-21-15-10(7-11(19-20-15)9-5-3-2-4-6-9)14(24)13(17(21)26)16(25)18-8-12(22)23/h2-3,7,9,24H,4-6,8H2,1H3,(H,18,25)(H,22,23).
What are the key properties of 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid?
2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid has a molecular weight of 358.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclohex-3-en-1-yl-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 66658622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).