2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

C22H28Cl2N4 — CID 10180350

IUPAC2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESCCCC(CCC)N1CCC2CN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C22H28Cl2N4/c1-4-6-17(7-5-2)27-11-10-15-13-28(19-9-8-16(23)12-18(19)24)22-20(15)21(27)25-14(3)26-22/h8-9,12,15,17H,4-7,10-11,13H2,1-3H3
InChIKeyATYWTDSKRJOYQU-UHFFFAOYSA-N
MW419.40 g/mol
LogP6.51
Rot. Bonds6

About 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (PubChem CID 10180350) has the molecular formula C22H28Cl2N4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
PubChem CID10180350
Molecular FormulaC22H28Cl2N4
Molecular Weight419.40 g/mol
Exact Mass418.17
IUPAC Name2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESCCCC(CCC)N1CCC2CN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C22H28Cl2N4/c1-4-6-17(7-5-2)27-11-10-15-13-28(19-9-8-16(23)12-18(19)24)22-20(15)21(27)25-14(3)26-22/h8-9,12,15,17H,4-7,10-11,13H2,1-3H3
InChIKeyATYWTDSKRJOYQU-UHFFFAOYSA-N
XLogP6.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The IUPAC name of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (CID 10180350) is 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The canonical SMILES for 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is CCCC(CCC)N1CCC2CN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32.
What is the InChIKey of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The InChIKey is ATYWTDSKRJOYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4/c1-4-6-17(7-5-2)27-11-10-15-13-28(19-9-8-16(23)12-18(19)24)22-20(15)21(27)25-14(3)26-22/h8-9,12,15,17H,4-7,10-11,13H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene has a molecular weight of 419.40 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is sourced from PubChem (CID 10180350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).