N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine

C23H23BrN4 — CID 547300

IUPACN-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccnc2c1c(-c1ccccc1)nc1ccc(Br)cc12
InChIInChI=1S/C23H23BrN4/c1-28(2)14-6-12-25-20-11-13-26-23-18-15-17(24)9-10-19(18)27-22(21(20)23)16-7-4-3-5-8-16/h3-5,7-11,13,15H,6,12,14H2,1-2H3,(H,25,26)
InChIKeyFEYXYRFARKXBKJ-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.58
Rot. Bonds6

About N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine

N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 547300) has the molecular formula C23H23BrN4 and a molecular weight of 435.37 g/mol. Its IUPAC name is N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID547300
Molecular FormulaC23H23BrN4
Molecular Weight435.37 g/mol
Exact Mass434.11
IUPAC NameN-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccnc2c1c(-c1ccccc1)nc1ccc(Br)cc12
InChIInChI=1S/C23H23BrN4/c1-28(2)14-6-12-25-20-11-13-26-23-18-15-17(24)9-10-19(18)27-22(21(20)23)16-7-4-3-5-8-16/h3-5,7-11,13,15H,6,12,14H2,1-2H3,(H,25,26)
InChIKeyFEYXYRFARKXBKJ-UHFFFAOYSA-N
XLogP5.58
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine (CID 547300) is N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccnc2c1c(-c1ccccc1)nc1ccc(Br)cc12.
What is the InChIKey of N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FEYXYRFARKXBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4/c1-28(2)14-6-12-25-20-11-13-26-23-18-15-17(24)9-10-19(18)27-22(21(20)23)16-7-4-3-5-8-16/h3-5,7-11,13,15H,6,12,14H2,1-2H3,(H,25,26).
What are the key properties of N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 435.37 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-bromo-5-phenylbenzo[h][1,6]naphthyridin-4-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 547300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).