2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide

C25H28N6O2 — CID 135410394

IUPAC2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
SMILESO=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H28N6O2/c32-23(18-31-25(33)24-21(17-27-31)20-9-4-5-10-22(20)28-24)26-11-6-12-29-13-15-30(16-14-29)19-7-2-1-3-8-19/h1-5,7-10,17,28H,6,11-16,18H2,(H,26,32)
InChIKeyDPHFWGZOSYIUAY-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.21
Rot. Bonds7

About 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide

2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide (PubChem CID 135410394) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
PubChem CID135410394
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
SMILESO=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H28N6O2/c32-23(18-31-25(33)24-21(17-27-31)20-9-4-5-10-22(20)28-24)26-11-6-12-29-13-15-30(16-14-29)19-7-2-1-3-8-19/h1-5,7-10,17,28H,6,11-16,18H2,(H,26,32)
InChIKeyDPHFWGZOSYIUAY-UHFFFAOYSA-N
XLogP2.21
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxoquinazolin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46427247
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 55602441
2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46426761
N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136826974
2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 135833535
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448878
2-(3-methyl-2-oxoquinoxalin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46295505
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833519
N-[2-[butan-2-yl(furan-2-ylmethyl)amino]ethyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833597
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38449520
N-(3-chloro-2-methylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833616

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide (CID 135410394) is 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide is O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The InChIKey is DPHFWGZOSYIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c32-23(18-31-25(33)24-21(17-27-31)20-9-4-5-10-22(20)28-24)26-11-6-12-29-13-15-30(16-14-29)19-7-2-1-3-8-19/h1-5,7-10,17,28H,6,11-16,18H2,(H,26,32).
What are the key properties of 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 135410394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).