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

C28H34N6O2 — CID 95064505

IUPACN-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
SMILESCc1cccc(N2CCN(CCCNC(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)C[C@@H]2C)c1
InChIInChI=1S/C28H34N6O2/c1-20-8-6-9-22(16-20)33-15-14-32(18-21(33)2)13-7-12-29-26(35)19-34-25-11-5-4-10-23(25)24-17-30-31(3)28(36)27(24)34/h4-6,8-11,16-17,21H,7,12-15,18-19H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeyGYTYTEXPVNLIGA-NRFANRHFSA-N
MW486.62 g/mol
LogP2.91
Rot. Bonds7

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

N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide (PubChem CID 95064505) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
PubChem CID95064505
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC NameN-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
SMILESCc1cccc(N2CCN(CCCNC(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)C[C@@H]2C)c1
InChIInChI=1S/C28H34N6O2/c1-20-8-6-9-22(16-20)33-15-14-32(18-21(33)2)13-7-12-29-26(35)19-34-25-11-5-4-10-23(25)24-17-30-31(3)28(36)27(24)34/h4-6,8-11,16-17,21H,7,12-15,18-19H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeyGYTYTEXPVNLIGA-NRFANRHFSA-N
XLogP2.91
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2,3-dioxoquinoxalin-1-yl)-N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 46357058
3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
CID 95059152
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
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-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059172
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]butanamide
CID 93052166
3-methyl-5-[(2R)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 99758597
3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53044075
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39303950
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 98610666
N-(3-ethoxypropyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043949

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
The IUPAC name of 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) is N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide.
What is the SMILES notation for N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
The canonical SMILES for N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide is Cc1cccc(N2CCN(CCCNC(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)C[C@@H]2C)c1.
What is the InChIKey of N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
The InChIKey is GYTYTEXPVNLIGA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-20-8-6-9-22(16-20)33-15-14-32(18-21(33)2)13-7-12-29-26(35)19-34-25-11-5-4-10-23(25)24-17-30-31(3)28(36)27(24)34/h4-6,8-11,16-17,21H,7,12-15,18-19H2,1-3H3,(H,29,35)/t21-/m0/s1.
What are the key properties of N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide has a molecular weight of 486.62 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide is sourced from PubChem (CID 95064505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).