N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

C39H43BrN10 — CID 137375381

IUPACN'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
SMILESCN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1Br.Cn1ccc2cc(-c3cc4ncccc4c(NCCCN)n3)ccc21
InChIInChI=1S/C20H21N5.C19H22BrN5/c1-25-11-7-15-12-14(5-6-19(15)25)17-13-18-16(4-2-9-22-18)20(24-17)23-10-3-8-21;1-25(2)18-7-6-13(11-15(18)20)16-12-17-14(5-3-9-22-17)19(24-16)23-10-4-8-21/h2,4-7,9,11-13H,3,8,10,21H2,1H3,(H,23,24);3,5-7,9,11-12H,4,8,10,21H2,1-2H3,(H,23,24)
InChIKeyLUAGVFAQDWUXPA-UHFFFAOYSA-N
MW731.75 g/mol
LogP7.44
Rot. Bonds11

About N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine (PubChem CID 137375381) has the molecular formula C39H43BrN10 and a molecular weight of 731.75 g/mol. Its IUPAC name is N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
PubChem CID137375381
Molecular FormulaC39H43BrN10
Molecular Weight731.75 g/mol
Exact Mass730.29
IUPAC NameN'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
SMILESCN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1Br.Cn1ccc2cc(-c3cc4ncccc4c(NCCCN)n3)ccc21
InChIInChI=1S/C20H21N5.C19H22BrN5/c1-25-11-7-15-12-14(5-6-19(15)25)17-13-18-16(4-2-9-22-18)20(24-17)23-10-3-8-21;1-25(2)18-7-6-13(11-15(18)20)16-12-17-14(5-3-9-22-17)19(24-16)23-10-4-8-21/h2,4-7,9,11-13H,3,8,10,21H2,1H3,(H,23,24);3,5-7,9,11-12H,4,8,10,21H2,1-2H3,(H,23,24)
InChIKeyLUAGVFAQDWUXPA-UHFFFAOYSA-N
XLogP7.44
TPSA135.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.75
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine (CID 137375381) is N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine is CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1Br.Cn1ccc2cc(-c3cc4ncccc4c(NCCCN)n3)ccc21.
What is the InChIKey of N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The InChIKey is LUAGVFAQDWUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5.C19H22BrN5/c1-25-11-7-15-12-14(5-6-19(15)25)17-13-18-16(4-2-9-22-18)20(24-17)23-10-3-8-21;1-25(2)18-7-6-13(11-15(18)20)16-12-17-14(5-3-9-22-17)19(24-16)23-10-4-8-21/h2,4-7,9,11-13H,3,8,10,21H2,1H3,(H,23,24);3,5-7,9,11-12H,4,8,10,21H2,1-2H3,(H,23,24).
What are the key properties of N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine has a molecular weight of 731.75 g/mol, XLogP of 7.44, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 137375381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).