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

C21H23N3O6 — CID 67086434

IUPAC2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCOc1ccc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C4CCCCC4)n3c2c1
InChIInChI=1S/C21H23N3O6/c1-30-14-8-7-12-9-16-19(27)18(20(28)22-11-17(25)26)21(29)23(24(16)15(12)10-14)13-5-3-2-4-6-13/h7-10,13,27H,2-6,11H2,1H3,(H,22,28)(H,25,26)
InChIKeyFRFLCSIGFXQBEW-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.29
Rot. Bonds5

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

2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 67086434) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
PubChem CID67086434
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCOc1ccc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C4CCCCC4)n3c2c1
InChIInChI=1S/C21H23N3O6/c1-30-14-8-7-12-9-16-19(27)18(20(28)22-11-17(25)26)21(29)23(24(16)15(12)10-14)13-5-3-2-4-6-13/h7-10,13,27H,2-6,11H2,1H3,(H,22,28)(H,25,26)
InChIKeyFRFLCSIGFXQBEW-UHFFFAOYSA-N
XLogP2.29
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 67086623
2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 67086273
1-cyclohexyl-N-(2-hydroxyethyl)-5-methoxy-2-methylindole-3-carboxamide
CID 110878033
(3R)-N-cyclooctyl-2-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704452
2-[[5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-1-cyclohexyl-2,4-dihydroxy-6-oxopyridine-3-carbonyl]amino]acetic acid
CID 58238009
2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119171465
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
1-cyclohexyl-5-methoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide
CID 112795503
(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98280348
CID 89225225
CID 89225225
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[7-(2,5-dichlorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 118934735

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 67086434) is 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is COc1ccc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C4CCCCC4)n3c2c1.
What is the InChIKey of 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The InChIKey is FRFLCSIGFXQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-30-14-8-7-12-9-16-19(27)18(20(28)22-11-17(25)26)21(29)23(24(16)15(12)10-14)13-5-3-2-4-6-13/h7-10,13,27H,2-6,11H2,1H3,(H,22,28)(H,25,26).
What are the key properties of 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 413.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 67086434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).