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

C26H27BrN4O2 — CID 59375443

IUPACN-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide
SMILESCC(Nc1nc2c(C(=O)NCc3ccccc3)c[nH]c(=O)c2c2cc(Br)ccc12)C(C)(C)C
InChIInChI=1S/C26H27BrN4O2/c1-15(26(2,3)4)30-23-18-11-10-17(27)12-19(18)21-22(31-23)20(14-29-25(21)33)24(32)28-13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyGLFWFQMSEIBKKC-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.62
Rot. Bonds5

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

N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide (PubChem CID 59375443) has the molecular formula C26H27BrN4O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide
PubChem CID59375443
Molecular FormulaC26H27BrN4O2
Molecular Weight507.43 g/mol
Exact Mass506.13
IUPAC NameN-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide
SMILESCC(Nc1nc2c(C(=O)NCc3ccccc3)c[nH]c(=O)c2c2cc(Br)ccc12)C(C)(C)C
InChIInChI=1S/C26H27BrN4O2/c1-15(26(2,3)4)30-23-18-11-10-17(27)12-19(18)21-22(31-23)20(14-29-25(21)33)24(32)28-13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyGLFWFQMSEIBKKC-UHFFFAOYSA-N
XLogP5.62
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375691
N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide
CID 59375669
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375663
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878034
9-bromo-4-[cyclopropyl(hydroxy)methyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375392
6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878068
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475404
9-bromo-4-methyl-6-(pyridin-2-ylmethylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475424
9-bromo-6-(ethylamino)-4-methyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475335
N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729849
N-[(4-bromophenyl)methyl]-7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxamide
CID 112707495
N-[(3-bromophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 61410076

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide?
The IUPAC name of N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide (CID 59375443) is N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide.
What is the SMILES notation for N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide?
The canonical SMILES for N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide is CC(Nc1nc2c(C(=O)NCc3ccccc3)c[nH]c(=O)c2c2cc(Br)ccc12)C(C)(C)C.
What is the InChIKey of N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide?
The InChIKey is GLFWFQMSEIBKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O2/c1-15(26(2,3)4)30-23-18-11-10-17(27)12-19(18)21-22(31-23)20(14-29-25(21)33)24(32)28-13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3,(H,28,32)(H,29,33)(H,30,31).
What are the key properties of N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide?
N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide is sourced from PubChem (CID 59375443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).