[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate

C29H31FN2O7S — CID 66879194

IUPAC[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate
SMILESO=C(O)OC1c2ccc(OCCN3CCCCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O7S/c30-22-4-6-23(7-5-22)38-24-8-11-26(12-9-24)40(35,36)32-17-14-21-20-25(10-13-27(21)28(32)39-29(33)34)37-19-18-31-15-2-1-3-16-31/h4-13,20,28H,1-3,14-19H2,(H,33,34)
InChIKeyQMBNWJZLMCGJRD-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.42
Rot. Bonds9

About [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate

[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate (PubChem CID 66879194) has the molecular formula C29H31FN2O7S and a molecular weight of 570.64 g/mol. Its IUPAC name is [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate
PubChem CID66879194
Molecular FormulaC29H31FN2O7S
Molecular Weight570.64 g/mol
Exact Mass570.18
IUPAC Name[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate
SMILESO=C(O)OC1c2ccc(OCCN3CCCCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O7S/c30-22-4-6-23(7-5-22)38-24-8-11-26(12-9-24)40(35,36)32-17-14-21-20-25(10-13-27(21)28(32)39-29(33)34)37-19-18-31-15-2-1-3-16-31/h4-13,20,28H,1-3,14-19H2,(H,33,34)
InChIKeyQMBNWJZLMCGJRD-UHFFFAOYSA-N
XLogP5.42
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate with MolForge

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Related Compounds

[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87188043
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69443517
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788534
[(1R)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788508
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 68681642
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
1-[6-(2-pyrrolidin-1-ylethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 24771157
3-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]propanoic acid
CID 62217888

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate?
The IUPAC name of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate (CID 66879194) is [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate.
What is the SMILES notation for [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate?
The canonical SMILES for [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate is O=C(O)OC1c2ccc(OCCN3CCCCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate?
The InChIKey is QMBNWJZLMCGJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O7S/c30-22-4-6-23(7-5-22)38-24-8-11-26(12-9-24)40(35,36)32-17-14-21-20-25(10-13-27(21)28(32)39-29(33)34)37-19-18-31-15-2-1-3-16-31/h4-13,20,28H,1-3,14-19H2,(H,33,34).
What are the key properties of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate?
[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate has a molecular weight of 570.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate is sourced from PubChem (CID 66879194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).