9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one

C27H26BrN3O — CID 59375663

IUPAC9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCc1ccccc1C#Cc1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12
InChIInChI=1S/C27H26BrN3O/c1-16-8-6-7-9-18(16)10-11-19-15-29-26(32)23-22-14-20(28)12-13-21(22)25(31-24(19)23)30-17(2)27(3,4)5/h6-9,12-15,17H,1-5H3,(H,29,32)(H,30,31)
InChIKeyUAEOXXCUGSJRNG-UHFFFAOYSA-N
MW488.43 g/mol
LogP6.39
Rot. Bonds2

About 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375663) has the molecular formula C27H26BrN3O and a molecular weight of 488.43 g/mol. Its IUPAC name is 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375663
Molecular FormulaC27H26BrN3O
Molecular Weight488.43 g/mol
Exact Mass487.13
IUPAC Name9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCc1ccccc1C#Cc1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12
InChIInChI=1S/C27H26BrN3O/c1-16-8-6-7-9-18(16)10-11-19-15-29-26(32)23-22-14-20(28)12-13-21(22)25(31-24(19)23)30-17(2)27(3,4)5/h6-9,12-15,17H,1-5H3,(H,29,32)(H,30,31)
InChIKeyUAEOXXCUGSJRNG-UHFFFAOYSA-N
XLogP6.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375663) is 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one is Cc1ccccc1C#Cc1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12.
What is the InChIKey of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is UAEOXXCUGSJRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O/c1-16-8-6-7-9-18(16)10-11-19-15-29-26(32)23-22-14-20(28)12-13-21(22)25(31-24(19)23)30-17(2)27(3,4)5/h6-9,12-15,17H,1-5H3,(H,29,32)(H,30,31).
What are the key properties of 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 488.43 g/mol, XLogP of 6.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).