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

C24H26N4O4 — CID 53055027

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCC(C(=O)NCc1cccc(OC)c1OC)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C24H26N4O4/c1-5-18(23(29)25-13-15-9-8-12-20(31-3)22(15)32-4)28-19-11-7-6-10-16(19)17-14-26-27(2)24(30)21(17)28/h6-12,14,18H,5,13H2,1-4H3,(H,25,29)
InChIKeyYFENQBRXSIHPEO-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.17
Rot. Bonds7

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

N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 53055027) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID53055027
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCC(C(=O)NCc1cccc(OC)c1OC)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C24H26N4O4/c1-5-18(23(29)25-13-15-9-8-12-20(31-3)22(15)32-4)28-19-11-7-6-10-16(19)17-14-26-27(2)24(30)21(17)28/h6-12,14,18H,5,13H2,1-4H3,(H,25,29)
InChIKeyYFENQBRXSIHPEO-UHFFFAOYSA-N
XLogP3.17
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2R)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059132
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
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 95064518
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
(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-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53044136
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 95064644

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 53055027) is N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is CCC(C(=O)NCc1cccc(OC)c1OC)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is YFENQBRXSIHPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-5-18(23(29)25-13-15-9-8-12-20(31-3)22(15)32-4)28-19-11-7-6-10-16(19)17-14-26-27(2)24(30)21(17)28/h6-12,14,18H,5,13H2,1-4H3,(H,25,29).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 434.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 53055027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).