2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid

C20H21N3O5 — CID 54738393

IUPAC2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
SMILESCc1c(Cc2ccccc2)c(C)n2c1c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C20H21N3O5/c1-11-14(9-13-7-5-4-6-8-13)12(2)23-17(11)18(26)16(20(28)22(23)3)19(27)21-10-15(24)25/h4-8,26H,9-10H2,1-3H3,(H,21,27)(H,24,25)
InChIKeyMJBAJRCBSRRKBJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.37
Rot. Bonds5

About 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid

2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid (PubChem CID 54738393) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
PubChem CID54738393
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
SMILESCc1c(Cc2ccccc2)c(C)n2c1c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C20H21N3O5/c1-11-14(9-13-7-5-4-6-8-13)12(2)23-17(11)18(26)16(20(28)22(23)3)19(27)21-10-15(24)25/h4-8,26H,9-10H2,1-3H3,(H,21,27)(H,24,25)
InChIKeyMJBAJRCBSRRKBJ-UHFFFAOYSA-N
XLogP1.37
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[(10-hydroxy-13-methyl-12-oxo-1,4,13-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid
CID 67086606
2-[[4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
CID 67086272
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[[4-hydroxy-1-methyl-7-(2-methylphenyl)-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 59340054
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
2-[(7-amino-8-benzyl-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]acetic acid
CID 69398878
2-[(5-hydroxy-8-methyl-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetic acid
CID 54741099
2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
2-[[6-(benzhydrylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 118934623
2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
CID 70316747

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid (CID 54738393) is 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid is Cc1c(Cc2ccccc2)c(C)n2c1c(O)c(C(=O)NCC(=O)O)c(=O)n2C.
What is the InChIKey of 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
The InChIKey is MJBAJRCBSRRKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-11-14(9-13-7-5-4-6-8-13)12(2)23-17(11)18(26)16(20(28)22(23)3)19(27)21-10-15(24)25/h4-8,26H,9-10H2,1-3H3,(H,21,27)(H,24,25).
What are the key properties of 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).