(2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid

C16H19N3O5 — CID 54738371

IUPAC(2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc3c(n2n(C)c1=O)CCCC3)C(=O)O
InChIInChI=1S/C16H19N3O5/c1-8(16(23)24)17-14(21)12-13(20)11-7-9-5-3-4-6-10(9)19(11)18(2)15(12)22/h7-8,20H,3-6H2,1-2H3,(H,17,21)(H,23,24)/t8-/m0/s1
InChIKeyLXKLYMJWDGNEIU-QMMMGPOBSA-N
MW333.34 g/mol
LogP0.43
Rot. Bonds3

About (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid

(2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid (PubChem CID 54738371) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid
PubChem CID54738371
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc3c(n2n(C)c1=O)CCCC3)C(=O)O
InChIInChI=1S/C16H19N3O5/c1-8(16(23)24)17-14(21)12-13(20)11-7-9-5-3-4-6-10(9)19(11)18(2)15(12)22/h7-8,20H,3-6H2,1-2H3,(H,17,21)(H,23,24)/t8-/m0/s1
InChIKeyLXKLYMJWDGNEIU-QMMMGPOBSA-N
XLogP0.43
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid (CID 54738371) is (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1c(O)c2cc3c(n2n(C)c1=O)CCCC3)C(=O)O.
What is the InChIKey of (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid?
The InChIKey is LXKLYMJWDGNEIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-8(16(23)24)17-14(21)12-13(20)11-7-9-5-3-4-6-10(9)19(11)18(2)15(12)22/h7-8,20H,3-6H2,1-2H3,(H,17,21)(H,23,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid?
(2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-1-methyl-2-oxo-6,7,8,9-tetrahydropyridazino[1,6-a]indole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 54738371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).