sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite

C66H70ClN8NaO13 — CID 161180677

IUPACsodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite
SMILESCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)n1.COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3=O)n1.[Na+].[O-][Cl+][O-]
InChIInChI=1S/C33H34N4O6.C33H36N4O5.ClO2.Na/c1-20-6-4-7-26(28-8-5-9-29(35-28)37-32(41-3)27(18-34-37)33(39)40)30(20)43-19-22-10-11-25-24(21(22)2)12-15-36(31(25)38)23-13-16-42-17-14-23;1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(18-34-37)33(38)39)31(21)42-20-24-11-10-23-19-36(15-12-26(23)22(24)2)25-13-16-41-17-14-25;2-1-3;/h4-11,18,23H,12-17,19H2,1-3H3,(H,39,40);4-11,18,25H,12-17,19-20H2,1-3H3,(H,38,39);;/q;;-1;+1
InChIKeyBPACKCYHDIUFIA-UHFFFAOYSA-N
MW1241.77 g/mol
LogP5.01
Rot. Bonds16

About sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite

sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite (PubChem CID 161180677) has the molecular formula C66H70ClN8NaO13 and a molecular weight of 1241.77 g/mol. Its IUPAC name is sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite.

Molecular Properties

Compound Namesodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite
PubChem CID161180677
Molecular FormulaC66H70ClN8NaO13
Molecular Weight1241.77 g/mol
Exact Mass1240.46
IUPAC Namesodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite
SMILESCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)n1.COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3=O)n1.[Na+].[O-][Cl+][O-]
InChIInChI=1S/C33H34N4O6.C33H36N4O5.ClO2.Na/c1-20-6-4-7-26(28-8-5-9-29(35-28)37-32(41-3)27(18-34-37)33(39)40)30(20)43-19-22-10-11-25-24(21(22)2)12-15-36(31(25)38)23-13-16-42-17-14-23;1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(18-34-37)33(38)39)31(21)42-20-24-11-10-23-19-36(15-12-26(23)22(24)2)25-13-16-41-17-14-25;2-1-3;/h4-11,18,23H,12-17,19H2,1-3H3,(H,39,40);4-11,18,25H,12-17,19-20H2,1-3H3,(H,38,39);;/q;;-1;+1
InChIKeyBPACKCYHDIUFIA-UHFFFAOYSA-N
XLogP5.01
TPSA261.07 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.77
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite?
The IUPAC name of sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite (CID 161180677) is sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite.
What is the SMILES notation for sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite?
The canonical SMILES for sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite is COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)n1.COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3=O)n1.[Na+].[O-][Cl+][O-].
What is the InChIKey of sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite?
The InChIKey is BPACKCYHDIUFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6.C33H36N4O5.ClO2.Na/c1-20-6-4-7-26(28-8-5-9-29(35-28)37-32(41-3)27(18-34-37)33(39)40)30(20)43-19-22-10-11-25-24(21(22)2)12-15-36(31(25)38)23-13-16-42-17-14-23;1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(18-34-37)33(38)39)31(21)42-20-24-11-10-23-19-36(15-12-26(23)22(24)2)25-13-16-41-17-14-25;2-1-3;/h4-11,18,23H,12-17,19H2,1-3H3,(H,39,40);4-11,18,25H,12-17,19-20H2,1-3H3,(H,38,39);;/q;;-1;+1.
What are the key properties of sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite?
sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite has a molecular weight of 1241.77 g/mol, XLogP of 5.01, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite is sourced from PubChem (CID 161180677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).