2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C23H24N3O4+ — CID 135751237

IUPAC2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2Cc2nc3c(oc4ccccc43)c(=O)[nH]2)c1
InChIInChI=1S/C23H23N3O4/c1-28-14-9-10-18(29-2)16(12-14)17-7-5-11-26(17)13-20-24-21-15-6-3-4-8-19(15)30-22(21)23(27)25-20/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,24,25,27)/p+1/t17-/m1/s1
InChIKeyDFJCSNGBYWXVCP-QGZVFWFLSA-O
MW406.46 g/mol
LogP2.61
Rot. Bonds5

About 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135751237) has the molecular formula C23H24N3O4+ and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135751237
Molecular FormulaC23H24N3O4+
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2Cc2nc3c(oc4ccccc43)c(=O)[nH]2)c1
InChIInChI=1S/C23H23N3O4/c1-28-14-9-10-18(29-2)16(12-14)17-7-5-11-26(17)13-20-24-21-15-6-3-4-8-19(15)30-22(21)23(27)25-20/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,24,25,27)/p+1/t17-/m1/s1
InChIKeyDFJCSNGBYWXVCP-QGZVFWFLSA-O
XLogP2.61
TPSA81.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751423
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135754008
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8832764
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751025
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856026

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135751237) is 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is COc1ccc(OC)c([C@H]2CCC[NH+]2Cc2nc3c(oc4ccccc43)c(=O)[nH]2)c1.
What is the InChIKey of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is DFJCSNGBYWXVCP-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H23N3O4/c1-28-14-9-10-18(29-2)16(12-14)17-7-5-11-26(17)13-20-24-21-15-6-3-4-8-19(15)30-22(21)23(27)25-20/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,24,25,27)/p+1/t17-/m1/s1.
What are the key properties of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 406.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135751237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).