[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate

C25H23NO5 — CID 129094939

IUPAC[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)Cc2ccccc21
InChIInChI=1S/C25H23NO5/c27-25(28)31-23-15-26(14-19-5-1-2-6-20(19)23)13-17-9-11-18(12-10-17)24-16-29-21-7-3-4-8-22(21)30-24/h1-12,23-24H,13-16H2,(H,27,28)/t23?,24-/m1/s1
InChIKeyKRMGNSMUZMMQPX-XMMISQBUSA-N
MW417.46 g/mol
LogP4.95
Rot. Bonds4

About [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate

[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate (PubChem CID 129094939) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate
PubChem CID129094939
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)Cc2ccccc21
InChIInChI=1S/C25H23NO5/c27-25(28)31-23-15-26(14-19-5-1-2-6-20(19)23)13-17-9-11-18(12-10-17)24-16-29-21-7-3-4-8-22(21)30-24/h1-12,23-24H,13-16H2,(H,27,28)/t23?,24-/m1/s1
InChIKeyKRMGNSMUZMMQPX-XMMISQBUSA-N
XLogP4.95
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
CID 66547786
(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169438113
N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 66547789
4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoic acid;methyl 4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoate
CID 159934450
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
CID 129107711
8-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 78164155
N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
CID 154038971
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
N-[4-[[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 45220194
2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile
CID 71735716

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate?
The IUPAC name of [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate (CID 129094939) is [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate?
The canonical SMILES for [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate is O=C(O)OC1CN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)Cc2ccccc21.
What is the InChIKey of [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate?
The InChIKey is KRMGNSMUZMMQPX-XMMISQBUSA-N. The full InChI is InChI=1S/C25H23NO5/c27-25(28)31-23-15-26(14-19-5-1-2-6-20(19)23)13-17-9-11-18(12-10-17)24-16-29-21-7-3-4-8-22(21)30-24/h1-12,23-24H,13-16H2,(H,27,28)/t23?,24-/m1/s1.
What are the key properties of [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate?
[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate has a molecular weight of 417.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate is sourced from PubChem (CID 129094939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).