N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide

C22H26Cl2N2O6 — CID 11329212

IUPACN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(O)C(O)C(O)C(O)CO)C1
InChIInChI=1S/C22H26Cl2N2O6/c1-26-8-14(13-6-11(23)7-16(24)15(13)9-26)12-4-2-3-5-17(12)25-22(32)21(31)20(30)19(29)18(28)10-27/h2-7,14,18-21,27-31H,8-10H2,1H3,(H,25,32)
InChIKeyFXRLATZOAILORS-UHFFFAOYSA-N
MW485.36 g/mol
LogP0.95
Rot. Bonds7

About N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide

N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 11329212) has the molecular formula C22H26Cl2N2O6 and a molecular weight of 485.36 g/mol. Its IUPAC name is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID11329212
Molecular FormulaC22H26Cl2N2O6
Molecular Weight485.36 g/mol
Exact Mass484.12
IUPAC NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(O)C(O)C(O)C(O)CO)C1
InChIInChI=1S/C22H26Cl2N2O6/c1-26-8-14(13-6-11(23)7-16(24)15(13)9-26)12-4-2-3-5-17(12)25-22(32)21(31)20(30)19(29)18(28)10-27/h2-7,14,18-21,27-31H,8-10H2,1H3,(H,25,32)
InChIKeyFXRLATZOAILORS-UHFFFAOYSA-N
XLogP0.95
TPSA133.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 11329212) is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(O)C(O)C(O)C(O)CO)C1.
What is the InChIKey of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is FXRLATZOAILORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O6/c1-26-8-14(13-6-11(23)7-16(24)15(13)9-26)12-4-2-3-5-17(12)25-22(32)21(31)20(30)19(29)18(28)10-27/h2-7,14,18-21,27-31H,8-10H2,1H3,(H,25,32).
What are the key properties of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide?
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 485.36 g/mol, XLogP of 0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 11329212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).