2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one

C25H26N2O4 — CID 4784019

IUPAC2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one
SMILESCOCCCn1c(C)cc(C(=O)COc2ccc3[nH]c4ccccc4c(=O)c3c2)c1C
InChIInChI=1S/C25H26N2O4/c1-16-13-20(17(2)27(16)11-6-12-30-3)24(28)15-31-18-9-10-23-21(14-18)25(29)19-7-4-5-8-22(19)26-23/h4-5,7-10,13-14H,6,11-12,15H2,1-3H3,(H,26,29)
InChIKeyPTXHRKBYTFUMRF-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.40
Rot. Bonds8

About 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one

2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one (PubChem CID 4784019) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one.

Molecular Properties

Compound Name2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one
PubChem CID4784019
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one
SMILESCOCCCn1c(C)cc(C(=O)COc2ccc3[nH]c4ccccc4c(=O)c3c2)c1C
InChIInChI=1S/C25H26N2O4/c1-16-13-20(17(2)27(16)11-6-12-30-3)24(28)15-31-18-9-10-23-21(14-18)25(29)19-7-4-5-8-22(19)26-23/h4-5,7-10,13-14H,6,11-12,15H2,1-3H3,(H,26,29)
InChIKeyPTXHRKBYTFUMRF-UHFFFAOYSA-N
XLogP4.40
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703986
4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503388
7-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7290758
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120730
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750703
2-octoxy-10H-acridin-9-one
CID 611041
ethyl 3,5-dichloro-4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 25499024
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587391
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one?
The IUPAC name of 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one (CID 4784019) is 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one.
What is the SMILES notation for 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one?
The canonical SMILES for 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one is COCCCn1c(C)cc(C(=O)COc2ccc3[nH]c4ccccc4c(=O)c3c2)c1C.
What is the InChIKey of 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one?
The InChIKey is PTXHRKBYTFUMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-13-20(17(2)27(16)11-6-12-30-3)24(28)15-31-18-9-10-23-21(14-18)25(29)19-7-4-5-8-22(19)26-23/h4-5,7-10,13-14H,6,11-12,15H2,1-3H3,(H,26,29).
What are the key properties of 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one?
2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one has a molecular weight of 418.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one is sourced from PubChem (CID 4784019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).