3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride

C98H111BrCl2N12O19 — CID 160602969

IUPAC3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride
SMILESC1N2CN3CN1CN(C2)C3.CCCO.CN1CCN(C(=O)c2ccc(O)cc2)CC1.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2c(C=O)c(O)ccc12.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2cc(O)ccc12.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2cc(O)ccc12.Cc1c(Br)c(=O)oc2cc(O)ccc12.Cl.Cl
InChIInChI=1S/C23H22N2O5.2C22H22N2O4.C12H16N2O2.C10H7BrO3.C6H12N4.C3H8O.2ClH/c1-14-17-7-8-19(27)18(13-26)21(17)30-23(29)20(14)15-3-5-16(6-4-15)22(28)25-11-9-24(2)10-12-25;2*1-14-18-8-7-17(25)13-19(18)28-22(27)20(14)15-3-5-16(6-4-15)21(26)24-11-9-23(2)10-12-24;1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10;1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-3-4;;/h3-8,13,27H,9-12H2,1-2H3;2*3-8,13,25H,9-12H2,1-2H3;2-5,15H,6-9H2,1H3;2-4,12H,1H3;1-6H2;4H,2-3H2,1H3;2*1H
InChIKeyJRVGZSXKUZOXMC-UHFFFAOYSA-N
MW1911.84 g/mol
LogP11.96
Rot. Bonds9

About 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride

3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride (PubChem CID 160602969) has the molecular formula C98H111BrCl2N12O19 and a molecular weight of 1911.84 g/mol. Its IUPAC name is 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride.

Molecular Properties

Compound Name3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride
PubChem CID160602969
Molecular FormulaC98H111BrCl2N12O19
Molecular Weight1911.84 g/mol
Exact Mass1908.66
IUPAC Name3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride
SMILESC1N2CN3CN1CN(C2)C3.CCCO.CN1CCN(C(=O)c2ccc(O)cc2)CC1.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2c(C=O)c(O)ccc12.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2cc(O)ccc12.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2cc(O)ccc12.Cc1c(Br)c(=O)oc2cc(O)ccc12.Cl.Cl
InChIInChI=1S/C23H22N2O5.2C22H22N2O4.C12H16N2O2.C10H7BrO3.C6H12N4.C3H8O.2ClH/c1-14-17-7-8-19(27)18(13-26)21(17)30-23(29)20(14)15-3-5-16(6-4-15)22(28)25-11-9-24(2)10-12-25;2*1-14-18-8-7-17(25)13-19(18)28-22(27)20(14)15-3-5-16(6-4-15)21(26)24-11-9-23(2)10-12-24;1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10;1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-3-4;;/h3-8,13,27H,9-12H2,1-2H3;2*3-8,13,25H,9-12H2,1-2H3;2-5,15H,6-9H2,1H3;2-4,12H,1H3;1-6H2;4H,2-3H2,1H3;2*1H
InChIKeyJRVGZSXKUZOXMC-UHFFFAOYSA-N
XLogP11.96
TPSA366.45 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001911.84
LogP ≤ 511.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride?
The IUPAC name of 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride (CID 160602969) is 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride.
What is the SMILES notation for 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride?
The canonical SMILES for 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride is C1N2CN3CN1CN(C2)C3.CCCO.CN1CCN(C(=O)c2ccc(O)cc2)CC1.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2c(C=O)c(O)ccc12.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2cc(O)ccc12.Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2cc(O)ccc12.Cc1c(Br)c(=O)oc2cc(O)ccc12.Cl.Cl.
What is the InChIKey of 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride?
The InChIKey is JRVGZSXKUZOXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5.2C22H22N2O4.C12H16N2O2.C10H7BrO3.C6H12N4.C3H8O.2ClH/c1-14-17-7-8-19(27)18(13-26)21(17)30-23(29)20(14)15-3-5-16(6-4-15)22(28)25-11-9-24(2)10-12-25;2*1-14-18-8-7-17(25)13-19(18)28-22(27)20(14)15-3-5-16(6-4-15)21(26)24-11-9-23(2)10-12-24;1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10;1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-3-4;;/h3-8,13,27H,9-12H2,1-2H3;2*3-8,13,25H,9-12H2,1-2H3;2-5,15H,6-9H2,1H3;2-4,12H,1H3;1-6H2;4H,2-3H2,1H3;2*1H.
What are the key properties of 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride?
3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride has a molecular weight of 1911.84 g/mol, XLogP of 11.96, 9 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride is sourced from PubChem (CID 160602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).