2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide

C22H29N5O2 — CID 95059172

IUPAC2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@H]1CCCCN1CCCNC(=O)Cn1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C22H29N5O2/c1-16-8-5-6-12-26(16)13-7-11-23-20(28)15-27-19-10-4-3-9-17(19)18-14-24-25(2)22(29)21(18)27/h3-4,9-10,14,16H,5-8,11-13,15H2,1-2H3,(H,23,28)/t16-/m0/s1
InChIKeyJDRUIQISJKPJKY-INIZCTEOSA-N
MW395.51 g/mol
LogP2.27
Rot. Bonds6

About 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide (PubChem CID 95059172) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
PubChem CID95059172
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@H]1CCCCN1CCCNC(=O)Cn1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C22H29N5O2/c1-16-8-5-6-12-26(16)13-7-11-23-20(28)15-27-19-10-4-3-9-17(19)18-14-24-25(2)22(29)21(18)27/h3-4,9-10,14,16H,5-8,11-13,15H2,1-2H3,(H,23,28)/t16-/m0/s1
InChIKeyJDRUIQISJKPJKY-INIZCTEOSA-N
XLogP2.27
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059171
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20891897
N-(3-ethoxypropyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043949
N-cyclohexyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53054967
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20892070
N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 95064505
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]butanamide
CID 93052166
N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043934
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 53054993
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 23601654

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
The IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide (CID 95059172) is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
The canonical SMILES for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide is C[C@H]1CCCCN1CCCNC(=O)Cn1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
The InChIKey is JDRUIQISJKPJKY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-8-5-6-12-26(16)13-7-11-23-20(28)15-27-19-10-4-3-9-17(19)18-14-24-25(2)22(29)21(18)27/h3-4,9-10,14,16H,5-8,11-13,15H2,1-2H3,(H,23,28)/t16-/m0/s1.
What are the key properties of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 95059172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).