6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one

C19H23N3OS — CID 145475364

IUPAC6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCSc1ccc2c(NC(C)C(C)(C)C)nc3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C19H23N3OS/c1-11(19(2,3)4)21-17-13-7-6-12(24-5)10-14(13)16-15(22-17)8-9-20-18(16)23/h6-11H,1-5H3,(H,20,23)(H,21,22)
InChIKeySXDPMOOAJILNHF-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.64
Rot. Bonds3

About 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one

6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 145475364) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID145475364
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCSc1ccc2c(NC(C)C(C)(C)C)nc3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C19H23N3OS/c1-11(19(2,3)4)21-17-13-7-6-12(24-5)10-14(13)16-15(22-17)8-9-20-18(16)23/h6-11H,1-5H3,(H,20,23)(H,21,22)
InChIKeySXDPMOOAJILNHF-UHFFFAOYSA-N
XLogP4.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one (CID 145475364) is 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one is CSc1ccc2c(NC(C)C(C)(C)C)nc3cc[nH]c(=O)c3c2c1.
What is the InChIKey of 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is SXDPMOOAJILNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-11(19(2,3)4)21-17-13-7-6-12(24-5)10-14(13)16-15(22-17)8-9-20-18(16)23/h6-11H,1-5H3,(H,20,23)(H,21,22).
What are the key properties of 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one?
6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 341.48 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 145475364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).