6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C19H27N3O3 — CID 169491388

IUPAC6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCOC1CC2C(=O)NNC(c3ccc4c(c3)CCNC4)C2CC1OC
InChIInChI=1S/C19H27N3O3/c1-24-16-8-14-15(9-17(16)25-2)19(23)22-21-18(14)12-3-4-13-10-20-6-5-11(13)7-12/h3-4,7,14-18,20-21H,5-6,8-10H2,1-2H3,(H,22,23)
InChIKeyRISZGJXKQYXTRN-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.06
Rot. Bonds3

About 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 169491388) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID169491388
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCOC1CC2C(=O)NNC(c3ccc4c(c3)CCNC4)C2CC1OC
InChIInChI=1S/C19H27N3O3/c1-24-16-8-14-15(9-17(16)25-2)19(23)22-21-18(14)12-3-4-13-10-20-6-5-11(13)7-12/h3-4,7,14-18,20-21H,5-6,8-10H2,1-2H3,(H,22,23)
InChIKeyRISZGJXKQYXTRN-UHFFFAOYSA-N
XLogP1.06
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 169491388) is 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is COC1CC2C(=O)NNC(c3ccc4c(c3)CCNC4)C2CC1OC.
What is the InChIKey of 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is RISZGJXKQYXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-24-16-8-14-15(9-17(16)25-2)19(23)22-21-18(14)12-3-4-13-10-20-6-5-11(13)7-12/h3-4,7,14-18,20-21H,5-6,8-10H2,1-2H3,(H,22,23).
What are the key properties of 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 345.44 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 169491388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).