4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H24N4O4 — CID 3073592

IUPAC4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(-c2ccc(CN)cc2)cc(C(=O)NC2CCC(C(=O)O)CC2)c1=O
InChIInChI=1S/C20H24N4O4/c1-24-19(26)16(10-17(23-24)13-4-2-12(11-21)3-5-13)18(25)22-15-8-6-14(7-9-15)20(27)28/h2-5,10,14-15H,6-9,11,21H2,1H3,(H,22,25)(H,27,28)
InChIKeyJOBMLLGSSJMYLC-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.28
Rot. Bonds5

About 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 3073592) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID3073592
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(-c2ccc(CN)cc2)cc(C(=O)NC2CCC(C(=O)O)CC2)c1=O
InChIInChI=1S/C20H24N4O4/c1-24-19(26)16(10-17(23-24)13-4-2-12(11-21)3-5-13)18(25)22-15-8-6-14(7-9-15)20(27)28/h2-5,10,14-15H,6-9,11,21H2,1H3,(H,22,25)(H,27,28)
InChIKeyJOBMLLGSSJMYLC-UHFFFAOYSA-N
XLogP1.28
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 3073592) is 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is Cn1nc(-c2ccc(CN)cc2)cc(C(=O)NC2CCC(C(=O)O)CC2)c1=O.
What is the InChIKey of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JOBMLLGSSJMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-24-19(26)16(10-17(23-24)13-4-2-12(11-21)3-5-13)18(25)22-15-8-6-14(7-9-15)20(27)28/h2-5,10,14-15H,6-9,11,21H2,1H3,(H,22,25)(H,27,28).
What are the key properties of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3073592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).