(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide

C21H28N4O2S — CID 95059646

IUPAC(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
SMILESCCCSCCCNC(=O)[C@@H](CC)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C21H28N4O2S/c1-4-12-28-13-8-11-22-20(26)17(5-2)25-18-10-7-6-9-15(18)16-14-23-24(3)21(27)19(16)25/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyVGLPLRJDRYIYFD-QGZVFWFLSA-N
MW400.55 g/mol
LogP3.49
Rot. Bonds9

About (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide

(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide (PubChem CID 95059646) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
PubChem CID95059646
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
SMILESCCCSCCCNC(=O)[C@@H](CC)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C21H28N4O2S/c1-4-12-28-13-8-11-22-20(26)17(5-2)25-18-10-7-6-9-15(18)16-14-23-24(3)21(27)19(16)25/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyVGLPLRJDRYIYFD-QGZVFWFLSA-N
XLogP3.49
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide with MolForge

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Related Compounds

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-phenylethyl)butanamide
CID 53044114
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53044136
(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 53044116
(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 95064518
(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059630
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059393
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059407
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055029
(2R)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059132

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide?
The IUPAC name of (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide (CID 95059646) is (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide.
What is the SMILES notation for (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide?
The canonical SMILES for (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide is CCCSCCCNC(=O)[C@@H](CC)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide?
The InChIKey is VGLPLRJDRYIYFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-4-12-28-13-8-11-22-20(26)17(5-2)25-18-10-7-6-9-15(18)16-14-23-24(3)21(27)19(16)25/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3,(H,22,26)/t17-/m1/s1.
What are the key properties of (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide?
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide has a molecular weight of 400.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide is sourced from PubChem (CID 95059646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).