5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide

C22H27Cl2N3O2 — CID 142248519

IUPAC5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCN(C)CCNC(=O)C1=C(O)C=CC(C2CN(C)Cc3c(Cl)cc(Cl)cc32)C=C1
InChIInChI=1S/C22H27Cl2N3O2/c1-26(2)9-8-25-22(29)16-6-4-14(5-7-21(16)28)18-12-27(3)13-19-17(18)10-15(23)11-20(19)24/h4-7,10-11,14,18,28H,8-9,12-13H2,1-3H3,(H,25,29)
InChIKeyYGJXSPBIJSRNBF-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.75
Rot. Bonds5

About 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide

5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 142248519) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide
PubChem CID142248519
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC Name5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCN(C)CCNC(=O)C1=C(O)C=CC(C2CN(C)Cc3c(Cl)cc(Cl)cc32)C=C1
InChIInChI=1S/C22H27Cl2N3O2/c1-26(2)9-8-25-22(29)16-6-4-14(5-7-21(16)28)18-12-27(3)13-19-17(18)10-15(23)11-20(19)24/h4-7,10-11,14,18,28H,8-9,12-13H2,1-3H3,(H,25,29)
InChIKeyYGJXSPBIJSRNBF-UHFFFAOYSA-N
XLogP3.75
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide (CID 142248519) is 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide is CN(C)CCNC(=O)C1=C(O)C=CC(C2CN(C)Cc3c(Cl)cc(Cl)cc32)C=C1.
What is the InChIKey of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is YGJXSPBIJSRNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-26(2)9-8-25-22(29)16-6-4-14(5-7-21(16)28)18-12-27(3)13-19-17(18)10-15(23)11-20(19)24/h4-7,10-11,14,18,28H,8-9,12-13H2,1-3H3,(H,25,29).
What are the key properties of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide?
5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 436.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 142248519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).