6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride

C18H23Cl2N3O — CID 44784238

IUPAC6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride
SMILESCc1ccnc2c1c1c(n2-c2ccccc2)C(C)NCC1.Cl.Cl.O
InChIInChI=1S/C18H19N3.2ClH.H2O/c1-12-8-10-20-18-16(12)15-9-11-19-13(2)17(15)21(18)14-6-4-3-5-7-14;;;/h3-8,10,13,19H,9,11H2,1-2H3;2*1H;1H2
InChIKeyDTDRJEKNBOHOPD-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.56
Rot. Bonds1

About 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride

6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride (PubChem CID 44784238) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride.

Molecular Properties

Compound Name6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride
PubChem CID44784238
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride
SMILESCc1ccnc2c1c1c(n2-c2ccccc2)C(C)NCC1.Cl.Cl.O
InChIInChI=1S/C18H19N3.2ClH.H2O/c1-12-8-10-20-18-16(12)15-9-11-19-13(2)17(15)21(18)14-6-4-3-5-7-14;;;/h3-8,10,13,19H,9,11H2,1-2H3;2*1H;1H2
InChIKeyDTDRJEKNBOHOPD-UHFFFAOYSA-N
XLogP3.56
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride?
The IUPAC name of 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride (CID 44784238) is 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride.
What is the SMILES notation for 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride?
The canonical SMILES for 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride is Cc1ccnc2c1c1c(n2-c2ccccc2)C(C)NCC1.Cl.Cl.O.
What is the InChIKey of 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride?
The InChIKey is DTDRJEKNBOHOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.2ClH.H2O/c1-12-8-10-20-18-16(12)15-9-11-19-13(2)17(15)21(18)14-6-4-3-5-7-14;;;/h3-8,10,13,19H,9,11H2,1-2H3;2*1H;1H2.
What are the key properties of 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride?
6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dimethyl-8-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene;hydrate;dihydrochloride is sourced from PubChem (CID 44784238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).