N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

C22H30N6O2 — CID 20892927

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCN1CCN(CCCNC(=O)CCCn2c3ccccc3c3cn[nH]c(=O)c32)CC1
InChIInChI=1S/C22H30N6O2/c1-26-12-14-27(15-13-26)10-5-9-23-20(29)8-4-11-28-19-7-3-2-6-17(19)18-16-24-25-22(30)21(18)28/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,23,29)(H,25,30)
InChIKeyYBJCVMRQZMKFSJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.41
Rot. Bonds8

About N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 20892927) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID20892927
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCN1CCN(CCCNC(=O)CCCn2c3ccccc3c3cn[nH]c(=O)c32)CC1
InChIInChI=1S/C22H30N6O2/c1-26-12-14-27(15-13-26)10-5-9-23-20(29)8-4-11-28-19-7-3-2-6-17(19)18-16-24-25-22(30)21(18)28/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,23,29)(H,25,30)
InChIKeyYBJCVMRQZMKFSJ-UHFFFAOYSA-N
XLogP1.41
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.41
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

4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20892920
4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 20892895
N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892914
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892915
N-(3-methoxypropyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)acetamide
CID 53207412
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]butanamide
CID 93052166
2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 20892039
N-[4-(4-methylpiperazin-1-yl)butyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 55656687
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 92668811
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53044136
3-(3-methyl-2-oxoquinoxalin-1-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]propanamide
CID 46324456

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (CID 20892927) is N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is CN1CCN(CCCNC(=O)CCCn2c3ccccc3c3cn[nH]c(=O)c32)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is YBJCVMRQZMKFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-26-12-14-27(15-13-26)10-5-9-23-20(29)8-4-11-28-19-7-3-2-6-17(19)18-16-24-25-22(30)21(18)28/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,23,29)(H,25,30).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 410.52 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 20892927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).