7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one

C45H42BrN9O4 — CID 167616119

IUPAC7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one
SMILESO=c1c(CN(CCCn2ccnc2)Cc2ccncc2)coc2cc(Br)ccc12.[C-]#[N+]c1ccc2c(=O)c(CN(CCCn3ccnc3)Cc3ccncc3)coc2c1
InChIInChI=1S/C23H21N5O2.C22H21BrN4O2/c1-24-20-3-4-21-22(13-20)30-16-19(23(21)29)15-28(14-18-5-7-25-8-6-18)11-2-10-27-12-9-26-17-27;23-19-2-3-20-21(12-19)29-15-18(22(20)28)14-27(13-17-4-6-24-7-5-17)10-1-9-26-11-8-25-16-26/h3-9,12-13,16-17H,2,10-11,14-15H2;2-8,11-12,15-16H,1,9-10,13-14H2
InChIKeyLTLNSBDGYNUILA-UHFFFAOYSA-N
MW852.79 g/mol
LogP8.27
Rot. Bonds16

About 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one

7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one (PubChem CID 167616119) has the molecular formula C45H42BrN9O4 and a molecular weight of 852.79 g/mol. Its IUPAC name is 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one.

Molecular Properties

Compound Name7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one
PubChem CID167616119
Molecular FormulaC45H42BrN9O4
Molecular Weight852.79 g/mol
Exact Mass851.25
IUPAC Name7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one
SMILESO=c1c(CN(CCCn2ccnc2)Cc2ccncc2)coc2cc(Br)ccc12.[C-]#[N+]c1ccc2c(=O)c(CN(CCCn3ccnc3)Cc3ccncc3)coc2c1
InChIInChI=1S/C23H21N5O2.C22H21BrN4O2/c1-24-20-3-4-21-22(13-20)30-16-19(23(21)29)15-28(14-18-5-7-25-8-6-18)11-2-10-27-12-9-26-17-27;23-19-2-3-20-21(12-19)29-15-18(22(20)28)14-27(13-17-4-6-24-7-5-17)10-1-9-26-11-8-25-16-26/h3-9,12-13,16-17H,2,10-11,14-15H2;2-8,11-12,15-16H,1,9-10,13-14H2
InChIKeyLTLNSBDGYNUILA-UHFFFAOYSA-N
XLogP8.27
TPSA132.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.79
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(chloromethyl)-7,8-dimethylchromen-4-one;4-(5-imidazol-1-ylpentyl)pyridine;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7,8-dimethylchromen-4-one
CID 167653369
3-imidazol-1-yl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 77094846
3-imidazol-1-yl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 46986157
3-imidazol-1-yl-N-(naphthalen-1-ylmethyl)-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 22744894
5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 46962084
N-(furan-3-ylmethyl)-3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 46998655
5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 65307454
3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one
CID 23850356
6-bromo-N-(3-imidazol-1-ylpropyl)-N-methylquinazolin-4-amine
CID 133376543
5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 93240983
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne
CID 142002586

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one?
The IUPAC name of 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one (CID 167616119) is 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one.
What is the SMILES notation for 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one?
The canonical SMILES for 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one is O=c1c(CN(CCCn2ccnc2)Cc2ccncc2)coc2cc(Br)ccc12.[C-]#[N+]c1ccc2c(=O)c(CN(CCCn3ccnc3)Cc3ccncc3)coc2c1.
What is the InChIKey of 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one?
The InChIKey is LTLNSBDGYNUILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2.C22H21BrN4O2/c1-24-20-3-4-21-22(13-20)30-16-19(23(21)29)15-28(14-18-5-7-25-8-6-18)11-2-10-27-12-9-26-17-27;23-19-2-3-20-21(12-19)29-15-18(22(20)28)14-27(13-17-4-6-24-7-5-17)10-1-9-26-11-8-25-16-26/h3-9,12-13,16-17H,2,10-11,14-15H2;2-8,11-12,15-16H,1,9-10,13-14H2.
What are the key properties of 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one?
7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one has a molecular weight of 852.79 g/mol, XLogP of 8.27, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]chromen-4-one;3-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)amino]methyl]-7-isocyanochromen-4-one is sourced from PubChem (CID 167616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).