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

C20H24N3O2+ — CID 135754008

IUPAC2-[[(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
SMILESO=c1[nH]c(C[NH+]2CC[C@H]3CCCC[C@@H]3C2)nc2c1oc1ccccc12
InChIInChI=1S/C20H23N3O2/c24-20-19-18(15-7-3-4-8-16(15)25-19)21-17(22-20)12-23-10-9-13-5-1-2-6-14(13)11-23/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,21,22,24)/p+1/t13-,14-/m1/s1
InChIKeyBZCMYAKXECBRHA-ZIAGYGMSSA-O
MW338.43 g/mol
LogP2.26
Rot. Bonds2

About 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

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 (PubChem CID 135754008) has the molecular formula C20H24N3O2+ and a molecular weight of 338.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID135754008
Molecular FormulaC20H24N3O2+
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name2-[[(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
SMILESO=c1[nH]c(C[NH+]2CC[C@H]3CCCC[C@@H]3C2)nc2c1oc1ccccc12
InChIInChI=1S/C20H23N3O2/c24-20-19-18(15-7-3-4-8-16(15)25-19)21-17(22-20)12-23-10-9-13-5-1-2-6-14(13)11-23/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,21,22,24)/p+1/t13-,14-/m1/s1
InChIKeyBZCMYAKXECBRHA-ZIAGYGMSSA-O
XLogP2.26
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751025
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751053
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-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751237
2-[(1-adamantylamino)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734969
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 136705426
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 135751392
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(C[NH+]2CC[C@H]3CCCC[C@@H]3C2)nc2c1oc1ccccc12.
What is the InChIKey of 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?
The InChIKey is BZCMYAKXECBRHA-ZIAGYGMSSA-O. The full InChI is InChI=1S/C20H23N3O2/c24-20-19-18(15-7-3-4-8-16(15)25-19)21-17(22-20)12-23-10-9-13-5-1-2-6-14(13)11-23/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,21,22,24)/p+1/t13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 338.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135754008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).