6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one

C26H22N2O3S — CID 70039894

IUPAC6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one
SMILESCc1cccc(CC#Cc2cc3c(cn2)C=NC(Cc2ccc(S(C)(=O)=O)cc2)C3=O)c1
InChIInChI=1S/C26H22N2O3S/c1-18-5-3-6-19(13-18)7-4-8-22-15-24-21(16-27-22)17-28-25(26(24)29)14-20-9-11-23(12-10-20)32(2,30)31/h3,5-6,9-13,15-17,25H,7,14H2,1-2H3
InChIKeyXKGZFMBBSHKBKC-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.61
Rot. Bonds4

About 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one

6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one (PubChem CID 70039894) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one.

Molecular Properties

Compound Name6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one
PubChem CID70039894
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one
SMILESCc1cccc(CC#Cc2cc3c(cn2)C=NC(Cc2ccc(S(C)(=O)=O)cc2)C3=O)c1
InChIInChI=1S/C26H22N2O3S/c1-18-5-3-6-19(13-18)7-4-8-22-15-24-21(16-27-22)17-28-25(26(24)29)14-20-9-11-23(12-10-20)32(2,30)31/h3,5-6,9-13,15-17,25H,7,14H2,1-2H3
InChIKeyXKGZFMBBSHKBKC-UHFFFAOYSA-N
XLogP3.61
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
The IUPAC name of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one (CID 70039894) is 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one.
What is the SMILES notation for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
The canonical SMILES for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one is Cc1cccc(CC#Cc2cc3c(cn2)C=NC(Cc2ccc(S(C)(=O)=O)cc2)C3=O)c1.
What is the InChIKey of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
The InChIKey is XKGZFMBBSHKBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-18-5-3-6-19(13-18)7-4-8-22-15-24-21(16-27-22)17-28-25(26(24)29)14-20-9-11-23(12-10-20)32(2,30)31/h3,5-6,9-13,15-17,25H,7,14H2,1-2H3.
What are the key properties of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one has a molecular weight of 442.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one is sourced from PubChem (CID 70039894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).