3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C23H23N3O4 — CID 4808342

IUPAC3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)n1CC1CCCO1
InChIInChI=1S/C23H23N3O4/c1-14-10-18(15(2)26(14)11-16-6-5-9-29-16)19(27)12-25-13-24-21-17-7-3-4-8-20(17)30-22(21)23(25)28/h3-4,7-8,10,13,16H,5-6,9,11-12H2,1-2H3
InChIKeyKSWVKILJORRLFO-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.62
Rot. Bonds5

About 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 4808342) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID4808342
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)n1CC1CCCO1
InChIInChI=1S/C23H23N3O4/c1-14-10-18(15(2)26(14)11-16-6-5-9-29-16)19(27)12-25-13-24-21-17-7-3-4-8-20(17)30-22(21)23(25)28/h3-4,7-8,10,13,16H,5-6,9,11-12H2,1-2H3
InChIKeyKSWVKILJORRLFO-UHFFFAOYSA-N
XLogP3.62
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 24533866
methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate
CID 4808349
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
(5R)-5-(1-benzofuran-2-yl)-3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41118775
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386172
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2413732
2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 33214933
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632336
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 4808342) is 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is Cc1cc(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)n1CC1CCCO1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is KSWVKILJORRLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-14-10-18(15(2)26(14)11-16-6-5-9-29-16)19(27)12-25-13-24-21-17-7-3-4-8-20(17)30-22(21)23(25)28/h3-4,7-8,10,13,16H,5-6,9,11-12H2,1-2H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 405.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4808342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).