2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

C23H32N6O2 — CID 53044136

IUPAC2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(C(=O)NCCCN1CCN(C)CC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H32N6O2/c1-4-19(22(30)24-10-7-11-28-14-12-26(2)13-15-28)29-20-9-6-5-8-17(20)18-16-25-27(3)23(31)21(18)29/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3,(H,24,30)
InChIKeySZVCVXXCSUQHSQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.59
Rot. Bonds7

About 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (PubChem CID 53044136) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
PubChem CID53044136
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(C(=O)NCCCN1CCN(C)CC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H32N6O2/c1-4-19(22(30)24-10-7-11-28-14-12-26(2)13-15-28)29-20-9-6-5-8-17(20)18-16-25-27(3)23(31)21(18)29/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3,(H,24,30)
InChIKeySZVCVXXCSUQHSQ-UHFFFAOYSA-N
XLogP1.59
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.59
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

(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
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
CID 95059646
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-phenylethyl)butanamide
CID 53044114
(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-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 53044116
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (CID 53044136) is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is CCC(C(=O)NCCCN1CCN(C)CC1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The InChIKey is SZVCVXXCSUQHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-4-19(22(30)24-10-7-11-28-14-12-26(2)13-15-28)29-20-9-6-5-8-17(20)18-16-25-27(3)23(31)21(18)29/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3,(H,24,30).
What are the key properties of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide has a molecular weight of 424.55 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 53044136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).