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

C25H28N4O4 — CID 53024449

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCOc1cc(CNC(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)ccc1OC
InChIInChI=1S/C25H28N4O4/c1-4-33-22-14-17(11-12-21(22)32-3)15-26-23(30)10-7-13-29-20-9-6-5-8-18(20)19-16-27-28(2)25(31)24(19)29/h5-6,8-9,11-12,14,16H,4,7,10,13,15H2,1-3H3,(H,26,30)
InChIKeyIYLPDDMVZVBDKE-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.39
Rot. Bonds9

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

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 53024449) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID53024449
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCOc1cc(CNC(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)ccc1OC
InChIInChI=1S/C25H28N4O4/c1-4-33-22-14-17(11-12-21(22)32-3)15-26-23(30)10-7-13-29-20-9-6-5-8-18(20)19-16-27-28(2)25(31)24(19)29/h5-6,8-9,11-12,14,16H,4,7,10,13,15H2,1-3H3,(H,26,30)
InChIKeyIYLPDDMVZVBDKE-UHFFFAOYSA-N
XLogP3.39
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 53022880
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926
N-(1-benzylpiperidin-4-yl)-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53022912
N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892915
N-(3-ethoxypropyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043949
5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53022874
N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892914
N-[(4-butoxy-3-methoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 39971590
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46425090
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]butanamide
CID 93052166
N-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46410572
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 93052161

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 53024449) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is CCOc1cc(CNC(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is IYLPDDMVZVBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-33-22-14-17(11-12-21(22)32-3)15-26-23(30)10-7-13-29-20-9-6-5-8-18(20)19-16-27-28(2)25(31)24(19)29/h5-6,8-9,11-12,14,16H,4,7,10,13,15H2,1-3H3,(H,26,30).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 448.52 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 53024449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).