2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

C16H15N3O7 — CID 54738437

IUPAC2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCOc1cc(O)c2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2c1
InChIInChI=1S/C16H15N3O7/c1-18-16(25)13(15(24)17-6-12(21)22)14(23)10-5-8-9(19(10)18)3-7(26-2)4-11(8)20/h3-5,20,23H,6H2,1-2H3,(H,17,24)(H,21,22)
InChIKeyHCTQTWIKJLAVKE-UHFFFAOYSA-N
MW361.31 g/mol
LogP0.03
Rot. Bonds4

About 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 54738437) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
PubChem CID54738437
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCOc1cc(O)c2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2c1
InChIInChI=1S/C16H15N3O7/c1-18-16(25)13(15(24)17-6-12(21)22)14(23)10-5-8-9(19(10)18)3-7(26-2)4-11(8)20/h3-5,20,23H,6H2,1-2H3,(H,17,24)(H,21,22)
InChIKeyHCTQTWIKJLAVKE-UHFFFAOYSA-N
XLogP0.03
TPSA142.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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-1-methyl-6-morpholin-4-yl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 67086264
2-[(10-hydroxy-5,13-dimethyl-12-oxo-1,5,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10-triene-11-carbonyl)amino]acetic acid
CID 67086366
2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 67086623
2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 67086434
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[[4-hydroxy-7-methyl-6-oxo-2-(4-sulfamoylphenyl)pyrazolo[1,5-b]pyridazine-5-carbonyl]amino]acetic acid
CID 67086636
2-[(4-hydroxy-1-methyl-2-oxo-7-thiophen-3-ylquinoline-3-carbonyl)amino]acetic acid
CID 59340126
2-[(6-benzyl-4-hydroxy-1,5,7-trimethyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
CID 54738393
2-[[4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
CID 67086272
2-[[7-(2,5-dichlorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 118934735
2-[[4-hydroxy-1-methyl-7-(2-methylphenyl)-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 59340054

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 54738437) is 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is COc1cc(O)c2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2c1.
What is the InChIKey of 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The InChIKey is HCTQTWIKJLAVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-18-16(25)13(15(24)17-6-12(21)22)14(23)10-5-8-9(19(10)18)3-7(26-2)4-11(8)20/h3-5,20,23H,6H2,1-2H3,(H,17,24)(H,21,22).
What are the key properties of 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 361.31 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dihydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).