8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol

C61H70N6O12 — CID 167589114

IUPAC8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CCO)CC1.CN1CCN(CCOc2ccc3c(c2)c(=O)oc2cc(O)ccc23)CC1.CN1CCN(CCOc2ccc3c(c2)c(=O)oc2cc(O)ccc23)CC1.Cc1ccc2c(c1)oc(=O)c1cc(O)ccc12
InChIInChI=1S/2C20H22N2O4.C14H10O3.C7H16N2O/c2*1-21-6-8-22(9-7-21)10-11-25-15-3-5-16-17-4-2-14(23)12-19(17)26-20(24)18(16)13-15;1-8-2-4-11-10-5-3-9(15)7-12(10)14(16)17-13(11)6-8;1-8-2-4-9(5-3-8)6-7-10/h2*2-5,12-13,23H,6-11H2,1H3;2-7,15H,1H3;10H,2-7H2,1H3
InChIKeyIERYKCQGJVYUCL-UHFFFAOYSA-N
MW1079.26 g/mol
LogP6.74
Rot. Bonds10

About 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol

8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol (PubChem CID 167589114) has the molecular formula C61H70N6O12 and a molecular weight of 1079.26 g/mol. Its IUPAC name is 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol
PubChem CID167589114
Molecular FormulaC61H70N6O12
Molecular Weight1079.26 g/mol
Exact Mass1078.51
IUPAC Name8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CCO)CC1.CN1CCN(CCOc2ccc3c(c2)c(=O)oc2cc(O)ccc23)CC1.CN1CCN(CCOc2ccc3c(c2)c(=O)oc2cc(O)ccc23)CC1.Cc1ccc2c(c1)oc(=O)c1cc(O)ccc12
InChIInChI=1S/2C20H22N2O4.C14H10O3.C7H16N2O/c2*1-21-6-8-22(9-7-21)10-11-25-15-3-5-16-17-4-2-14(23)12-19(17)26-20(24)18(16)13-15;1-8-2-4-11-10-5-3-9(15)7-12(10)14(16)17-13(11)6-8;1-8-2-4-9(5-3-8)6-7-10/h2*2-5,12-13,23H,6-11H2,1H3;2-7,15H,1H3;10H,2-7H2,1H3
InChIKeyIERYKCQGJVYUCL-UHFFFAOYSA-N
XLogP6.74
TPSA209.45 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.26
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hydroxyethoxy)-3-methylbenzo[c]chromen-6-one
CID 167621734
8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride
CID 154728757
4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 58882023
2-(4-hydroxyphenyl)-7-(2-morpholin-4-ylethoxy)chromen-4-one
CID 162359881
3-[(2,5-dimethylpyrazol-3-yl)methoxy]-8-hydroxybenzo[c]chromen-6-one
CID 154729355
3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
CID 10204938
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
7-hydroxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one
CID 45104750
3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721837
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol?
The IUPAC name of 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol (CID 167589114) is 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol.
What is the SMILES notation for 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol?
The canonical SMILES for 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol is CN1CCN(CCO)CC1.CN1CCN(CCOc2ccc3c(c2)c(=O)oc2cc(O)ccc23)CC1.CN1CCN(CCOc2ccc3c(c2)c(=O)oc2cc(O)ccc23)CC1.Cc1ccc2c(c1)oc(=O)c1cc(O)ccc12.
What is the InChIKey of 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol?
The InChIKey is IERYKCQGJVYUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22N2O4.C14H10O3.C7H16N2O/c2*1-21-6-8-22(9-7-21)10-11-25-15-3-5-16-17-4-2-14(23)12-19(17)26-20(24)18(16)13-15;1-8-2-4-11-10-5-3-9(15)7-12(10)14(16)17-13(11)6-8;1-8-2-4-9(5-3-8)6-7-10/h2*2-5,12-13,23H,6-11H2,1H3;2-7,15H,1H3;10H,2-7H2,1H3.
What are the key properties of 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol?
8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol has a molecular weight of 1079.26 g/mol, XLogP of 6.74, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol is sourced from PubChem (CID 167589114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).