6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine

C17H19N3O4S — CID 18374632

IUPAC6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine
SMILESCOc1cc2c(cc1OC)C(Cc1ccncc1)=NN(S(C)(=O)=O)C2
InChIInChI=1S/C17H19N3O4S/c1-23-16-9-13-11-20(25(3,21)22)19-15(14(13)10-17(16)24-2)8-12-4-6-18-7-5-12/h4-7,9-10H,8,11H2,1-3H3
InChIKeyVANRLCSAMDYZAA-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.82
Rot. Bonds5

About 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine

6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine (PubChem CID 18374632) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine
PubChem CID18374632
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine
SMILESCOc1cc2c(cc1OC)C(Cc1ccncc1)=NN(S(C)(=O)=O)C2
InChIInChI=1S/C17H19N3O4S/c1-23-16-9-13-11-20(25(3,21)22)19-15(14(13)10-17(16)24-2)8-12-4-6-18-7-5-12/h4-7,9-10H,8,11H2,1-3H3
InChIKeyVANRLCSAMDYZAA-UHFFFAOYSA-N
XLogP1.82
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5,6,7-trimethoxy-2-(pyridin-4-ylmethyl)inden-1-one
CID 10426523
1-benzyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 15587283
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea
CID 4160835
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
4-[(2,6-dichloro-4-pyridinyl)methyl]-7-methoxy-N-methyl-1H-phthalazine-2-carboxamide
CID 102510749
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789
1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 13115653
4-chloro-2,5-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
CID 1075667
1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine
CID 12018662

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine?
The IUPAC name of 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine (CID 18374632) is 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine.
What is the SMILES notation for 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine?
The canonical SMILES for 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine is COc1cc2c(cc1OC)C(Cc1ccncc1)=NN(S(C)(=O)=O)C2.
What is the InChIKey of 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine?
The InChIKey is VANRLCSAMDYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-23-16-9-13-11-20(25(3,21)22)19-15(14(13)10-17(16)24-2)8-12-4-6-18-7-5-12/h4-7,9-10H,8,11H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine?
6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine has a molecular weight of 361.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methylsulfonyl-4-(pyridin-4-ylmethyl)-1H-phthalazine is sourced from PubChem (CID 18374632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).