5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol

C24H20Cl2N4O2 — CID 2405542

IUPAC5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O
InChIInChI=1S/C24H20Cl2N4O2/c1-13-4-7-17(8-5-13)30-24-21(14(2)28-30)22(15-6-9-20(32-3)19(31)10-15)29-12-16(25)11-18(26)23(29)27-24/h4-12,22,31H,1-3H3/t22-/m1/s1
InChIKeyYZFZXUSAOZDHID-JOCHJYFZSA-N
MW467.36 g/mol
LogP5.85
Rot. Bonds3

About 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol

5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol (PubChem CID 2405542) has the molecular formula C24H20Cl2N4O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol
PubChem CID2405542
Molecular FormulaC24H20Cl2N4O2
Molecular Weight467.36 g/mol
Exact Mass466.10
IUPAC Name5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O
InChIInChI=1S/C24H20Cl2N4O2/c1-13-4-7-17(8-5-13)30-24-21(14(2)28-30)22(15-6-9-20(32-3)19(31)10-15)29-12-16(25)11-18(26)23(29)27-24/h4-12,22,31H,1-3H3/t22-/m1/s1
InChIKeyYZFZXUSAOZDHID-JOCHJYFZSA-N
XLogP5.85
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
The IUPAC name of 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol (CID 2405542) is 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol is COc1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O.
What is the InChIKey of 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
The InChIKey is YZFZXUSAOZDHID-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2/c1-13-4-7-17(8-5-13)30-24-21(14(2)28-30)22(15-6-9-20(32-3)19(31)10-15)29-12-16(25)11-18(26)23(29)27-24/h4-12,22,31H,1-3H3/t22-/m1/s1.
What are the key properties of 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol has a molecular weight of 467.36 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol is sourced from PubChem (CID 2405542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).