4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol

C104H74N12O8 — CID 157170664

IUPAC4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol
SMILESCc1cc(-c2ccccn2)c(O)c(-c2ccc3c(n2)-c2nc(-c4cc(C)cc(-c5ccccn5)c4O)ccc2C3)c1.Cc1cc(-c2ccccn2)c(O)c(-c2ccc3c(n2)-c2nc(-c4cc(C)cc(-c5ccccn5)c4O)ccc2C3=O)c1.Cc1cc(-c2ccccn2)c(O)c(-c2ccc3oc4ccc(-c5cc(C)cc(-c6ccccn6)c5O)nc4c3n2)c1
InChIInChI=1S/C35H24N4O3.C35H26N4O2.C34H24N4O3/c1-19-15-23(27-7-3-5-13-36-27)34(41)25(17-19)29-11-9-21-31(38-29)32-22(33(21)40)10-12-30(39-32)26-18-20(2)16-24(35(26)42)28-8-4-6-14-37-28;1-20-15-24(28-7-3-5-13-36-28)34(40)26(17-20)30-11-9-22-19-23-10-12-31(39-33(23)32(22)38-30)27-18-21(2)16-25(35(27)41)29-8-4-6-14-37-29;1-19-15-21(25-7-3-5-13-35-25)33(39)23(17-19)27-9-11-29-31(37-27)32-30(41-29)12-10-28(38-32)24-18-20(2)16-22(34(24)40)26-8-4-6-14-36-26/h3-18,41-42H,1-2H3;3-18,40-41H,19H2,1-2H3;3-18,39-40H,1-2H3
InChIKeyANKRECQCVRVEOI-UHFFFAOYSA-N
MW1619.81 g/mol
LogP22.57
Rot. Bonds12

About 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol

4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol (PubChem CID 157170664) has the molecular formula C104H74N12O8 and a molecular weight of 1619.81 g/mol. Its IUPAC name is 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol.

Molecular Properties

Compound Name4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol
PubChem CID157170664
Molecular FormulaC104H74N12O8
Molecular Weight1619.81 g/mol
Exact Mass1618.58
IUPAC Name4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol
SMILESCc1cc(-c2ccccn2)c(O)c(-c2ccc3c(n2)-c2nc(-c4cc(C)cc(-c5ccccn5)c4O)ccc2C3)c1.Cc1cc(-c2ccccn2)c(O)c(-c2ccc3c(n2)-c2nc(-c4cc(C)cc(-c5ccccn5)c4O)ccc2C3=O)c1.Cc1cc(-c2ccccn2)c(O)c(-c2ccc3oc4ccc(-c5cc(C)cc(-c6ccccn6)c5O)nc4c3n2)c1
InChIInChI=1S/C35H24N4O3.C35H26N4O2.C34H24N4O3/c1-19-15-23(27-7-3-5-13-36-27)34(41)25(17-19)29-11-9-21-31(38-29)32-22(33(21)40)10-12-30(39-32)26-18-20(2)16-24(35(26)42)28-8-4-6-14-37-28;1-20-15-24(28-7-3-5-13-36-28)34(40)26(17-20)30-11-9-22-19-23-10-12-31(39-33(23)32(22)38-30)27-18-21(2)16-25(35(27)41)29-8-4-6-14-37-29;1-19-15-21(25-7-3-5-13-35-25)33(39)23(17-19)27-9-11-29-31(37-27)32-30(41-29)12-10-28(38-32)24-18-20(2)16-22(34(24)40)26-8-4-6-14-36-26/h3-18,41-42H,1-2H3;3-18,40-41H,19H2,1-2H3;3-18,39-40H,1-2H3
InChIKeyANKRECQCVRVEOI-UHFFFAOYSA-N
XLogP22.57
TPSA306.27 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001619.81
LogP ≤ 522.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol?
The IUPAC name of 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol (CID 157170664) is 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol.
What is the SMILES notation for 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol?
The canonical SMILES for 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol is Cc1cc(-c2ccccn2)c(O)c(-c2ccc3c(n2)-c2nc(-c4cc(C)cc(-c5ccccn5)c4O)ccc2C3)c1.Cc1cc(-c2ccccn2)c(O)c(-c2ccc3c(n2)-c2nc(-c4cc(C)cc(-c5ccccn5)c4O)ccc2C3=O)c1.Cc1cc(-c2ccccn2)c(O)c(-c2ccc3oc4ccc(-c5cc(C)cc(-c6ccccn6)c5O)nc4c3n2)c1.
What is the InChIKey of 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol?
The InChIKey is ANKRECQCVRVEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N4O3.C35H26N4O2.C34H24N4O3/c1-19-15-23(27-7-3-5-13-36-27)34(41)25(17-19)29-11-9-21-31(38-29)32-22(33(21)40)10-12-30(39-32)26-18-20(2)16-24(35(26)42)28-8-4-6-14-37-28;1-20-15-24(28-7-3-5-13-36-28)34(40)26(17-20)30-11-9-22-19-23-10-12-31(39-33(23)32(22)38-30)27-18-21(2)16-25(35(27)41)29-8-4-6-14-37-29;1-19-15-21(25-7-3-5-13-35-25)33(39)23(17-19)27-9-11-29-31(37-27)32-30(41-29)12-10-28(38-32)24-18-20(2)16-22(34(24)40)26-8-4-6-14-36-26/h3-18,41-42H,1-2H3;3-18,40-41H,19H2,1-2H3;3-18,39-40H,1-2H3.
What are the key properties of 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol?
4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol has a molecular weight of 1619.81 g/mol, XLogP of 22.57, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol;2-[12-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-4-methyl-6-pyridin-2-ylphenol is sourced from PubChem (CID 157170664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).