N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide

C21H24BrN5O3 — CID 59375669

IUPACN'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide
SMILESCC(=O)NNC(=O)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12
InChIInChI=1S/C21H24BrN5O3/c1-10(21(3,4)5)24-18-13-7-6-12(22)8-14(13)16-17(25-18)15(9-23-20(16)30)19(29)27-26-11(2)28/h6-10H,1-5H3,(H,23,30)(H,24,25)(H,26,28)(H,27,29)
InChIKeyHVDPPCAITMUQLR-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.47
Rot. Bonds3

About N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide

N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide (PubChem CID 59375669) has the molecular formula C21H24BrN5O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide
PubChem CID59375669
Molecular FormulaC21H24BrN5O3
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC NameN'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide
SMILESCC(=O)NNC(=O)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12
InChIInChI=1S/C21H24BrN5O3/c1-10(21(3,4)5)24-18-13-7-6-12(22)8-14(13)16-17(25-18)15(9-23-20(16)30)19(29)27-26-11(2)28/h6-10H,1-5H3,(H,23,30)(H,24,25)(H,26,28)(H,27,29)
InChIKeyHVDPPCAITMUQLR-UHFFFAOYSA-N
XLogP3.47
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide?
The IUPAC name of N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide (CID 59375669) is N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide.
What is the SMILES notation for N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide?
The canonical SMILES for N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide is CC(=O)NNC(=O)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12.
What is the InChIKey of N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide?
The InChIKey is HVDPPCAITMUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O3/c1-10(21(3,4)5)24-18-13-7-6-12(22)8-14(13)16-17(25-18)15(9-23-20(16)30)19(29)27-26-11(2)28/h6-10H,1-5H3,(H,23,30)(H,24,25)(H,26,28)(H,27,29).
What are the key properties of N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide?
N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide has a molecular weight of 474.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide is sourced from PubChem (CID 59375669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).