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

C49H54ClN7O4 — CID 167653369

IUPAC3-(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
SMILESCc1ccc2c(=O)c(CCl)coc2c1C.Cc1ccc2c(=O)c(CN(CCCn3ccnc3)Cc3ccncc3)coc2c1C.c1cc(CCCCCn2ccnc2)ccn1
InChIInChI=1S/C24H26N4O2.C13H17N3.C12H11ClO2/c1-18-4-5-22-23(29)21(16-30-24(22)19(18)2)15-28(14-20-6-8-25-9-7-20)12-3-11-27-13-10-26-17-27;1(3-10-16-11-9-15-12-16)2-4-13-5-7-14-8-6-13;1-7-3-4-10-11(14)9(5-13)6-15-12(10)8(7)2/h4-10,13,16-17H,3,11-12,14-15H2,1-2H3;5-9,11-12H,1-4,10H2;3-4,6H,5H2,1-2H3
InChIKeyQXBZUUXCKULOOM-UHFFFAOYSA-N
MW840.47 g/mol
LogP9.93
Rot. Bonds15

About 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

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 (PubChem CID 167653369) has the molecular formula C49H54ClN7O4 and a molecular weight of 840.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID167653369
Molecular FormulaC49H54ClN7O4
Molecular Weight840.47 g/mol
Exact Mass839.39
IUPAC Name3-(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
SMILESCc1ccc2c(=O)c(CCl)coc2c1C.Cc1ccc2c(=O)c(CN(CCCn3ccnc3)Cc3ccncc3)coc2c1C.c1cc(CCCCCn2ccnc2)ccn1
InChIInChI=1S/C24H26N4O2.C13H17N3.C12H11ClO2/c1-18-4-5-22-23(29)21(16-30-24(22)19(18)2)15-28(14-20-6-8-25-9-7-20)12-3-11-27-13-10-26-17-27;1(3-10-16-11-9-15-12-16)2-4-13-5-7-14-8-6-13;1-7-3-4-10-11(14)9(5-13)6-15-12(10)8(7)2/h4-10,13,16-17H,3,11-12,14-15H2,1-2H3;5-9,11-12H,1-4,10H2;3-4,6H,5H2,1-2H3
InChIKeyQXBZUUXCKULOOM-UHFFFAOYSA-N
XLogP9.93
TPSA125.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.47
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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

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
3-imidazol-1-yl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 46986157
3-imidazol-1-yl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 77094846
3-[[3-(6-aminopurin-9-yl)propyl-(pyridin-4-ylmethyl)amino]methyl]-2,7,8-trimethylchromen-4-one
CID 146274190
N-(4-imidazol-1-ylbutyl)-4-pyridin-4-ylbutanamide
CID 175659813
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 51081251
4-chloro-N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 74250549
1-[6-(4-bromophenyl)hexyl]imidazole
CID 141475213
1-(8-phenyloctyl)imidazole
CID 102394184
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 90493236
4-imidazol-1-yl-N-(2-pyridin-4-ylethyl)butanamide
CID 90648227
N-[(3-chloro-2H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 16676779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(=O)c(CCl)coc2c1C.Cc1ccc2c(=O)c(CN(CCCn3ccnc3)Cc3ccncc3)coc2c1C.c1cc(CCCCCn2ccnc2)ccn1.
What is the InChIKey of 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?
The InChIKey is QXBZUUXCKULOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.C13H17N3.C12H11ClO2/c1-18-4-5-22-23(29)21(16-30-24(22)19(18)2)15-28(14-20-6-8-25-9-7-20)12-3-11-27-13-10-26-17-27;1(3-10-16-11-9-15-12-16)2-4-13-5-7-14-8-6-13;1-7-3-4-10-11(14)9(5-13)6-15-12(10)8(7)2/h4-10,13,16-17H,3,11-12,14-15H2,1-2H3;5-9,11-12H,1-4,10H2;3-4,6H,5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 840.47 g/mol, XLogP of 9.93, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167653369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).