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

C22H26Cl2N2O5 — CID 142944526

IUPACN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(O)C(O)C(O)CCO)C1
InChIInChI=1S/C22H26Cl2N2O5/c1-26-10-15(14-8-12(23)9-17(24)16(14)11-26)13-4-2-3-5-18(13)25-22(31)21(30)20(29)19(28)6-7-27/h2-5,8-9,15,19-21,27-30H,6-7,10-11H2,1H3,(H,25,31)
InChIKeyVPNBGTMQTTZLFM-UHFFFAOYSA-N
MW469.37 g/mol
LogP1.97
Rot. Bonds7

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

N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide (PubChem CID 142944526) has the molecular formula C22H26Cl2N2O5 and a molecular weight of 469.37 g/mol. Its IUPAC name is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide.

Molecular Properties

Compound NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide
PubChem CID142944526
Molecular FormulaC22H26Cl2N2O5
Molecular Weight469.37 g/mol
Exact Mass468.12
IUPAC NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(O)C(O)C(O)CCO)C1
InChIInChI=1S/C22H26Cl2N2O5/c1-26-10-15(14-8-12(23)9-17(24)16(14)11-26)13-4-2-3-5-18(13)25-22(31)21(30)20(29)19(28)6-7-27/h2-5,8-9,15,19-21,27-30H,6-7,10-11H2,1H3,(H,25,31)
InChIKeyVPNBGTMQTTZLFM-UHFFFAOYSA-N
XLogP1.97
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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]-2,3,4,6-tetrahydroxyhexanamide?
The IUPAC name of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide (CID 142944526) is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide.
What is the SMILES notation for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide?
The canonical SMILES for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(O)C(O)C(O)CCO)C1.
What is the InChIKey of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide?
The InChIKey is VPNBGTMQTTZLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O5/c1-26-10-15(14-8-12(23)9-17(24)16(14)11-26)13-4-2-3-5-18(13)25-22(31)21(30)20(29)19(28)6-7-27/h2-5,8-9,15,19-21,27-30H,6-7,10-11H2,1H3,(H,25,31).
What are the key properties of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide?
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide has a molecular weight of 469.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 5 hydrogen bond donors, and 6 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]-2,3,4,6-tetrahydroxyhexanamide is sourced from PubChem (CID 142944526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).