N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

C22H22N4O3 — CID 20892914

IUPACN-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCOc1ccccc1CNC(=O)CCCn1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C22H22N4O3/c1-29-19-10-5-2-7-15(19)13-23-20(27)11-6-12-26-18-9-4-3-8-16(18)17-14-24-25-22(28)21(17)26/h2-5,7-10,14H,6,11-13H2,1H3,(H,23,27)(H,25,28)
InChIKeyPWEJANFPZQVMRB-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.98
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 20892914) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID20892914
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCOc1ccccc1CNC(=O)CCCn1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C22H22N4O3/c1-29-19-10-5-2-7-15(19)13-23-20(27)11-6-12-26-18-9-4-3-8-16(18)17-14-24-25-22(28)21(17)26/h2-5,7-10,14H,6,11-13H2,1H3,(H,23,27)(H,25,28)
InChIKeyPWEJANFPZQVMRB-UHFFFAOYSA-N
XLogP2.98
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892915
4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 20892895
4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20892920
N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892927
4-[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
CID 3238930
N-(3-methoxypropyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)acetamide
CID 53207412
methyl 2-[[2-[3-[4-[(2-methoxyphenyl)methylamino]-4-oxobutyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 15989158
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024449
1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide
CID 54687870
2-(1,2-dimethylindol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110768838
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 53022880
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 39043523

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (CID 20892914) is N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is COc1ccccc1CNC(=O)CCCn1c2ccccc2c2cn[nH]c(=O)c21.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is PWEJANFPZQVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-19-10-5-2-7-15(19)13-23-20(27)11-6-12-26-18-9-4-3-8-16(18)17-14-24-25-22(28)21(17)26/h2-5,7-10,14H,6,11-13H2,1H3,(H,23,27)(H,25,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 390.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 20892914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).