2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

C20H24Cl2N4 — CID 10178517

IUPAC2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESCCC(CC)N1CCC2CN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C20H24Cl2N4/c1-4-15(5-2)25-9-8-13-11-26(17-7-6-14(21)10-16(17)22)20-18(13)19(25)23-12(3)24-20/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3
InChIKeyDAHAIPSBEBRKTA-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.73
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (PubChem CID 10178517) has the molecular formula C20H24Cl2N4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
PubChem CID10178517
Molecular FormulaC20H24Cl2N4
Molecular Weight391.35 g/mol
Exact Mass390.14
IUPAC Name2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESCCC(CC)N1CCC2CN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C20H24Cl2N4/c1-4-15(5-2)25-9-8-13-11-26(17-7-6-14(21)10-16(17)22)20-18(13)19(25)23-12(3)24-20/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3
InChIKeyDAHAIPSBEBRKTA-UHFFFAOYSA-N
XLogP5.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-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)-10-methyl-7-pentan-3-yl-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)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (CID 10178517) is 2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-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)-10-methyl-7-pentan-3-yl-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)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is CCC(CC)N1CCC2CN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32.
What is the InChIKey of 2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The InChIKey is DAHAIPSBEBRKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4/c1-4-15(5-2)25-9-8-13-11-26(17-7-6-14(21)10-16(17)22)20-18(13)19(25)23-12(3)24-20/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene has a molecular weight of 391.35 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is sourced from PubChem (CID 10178517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).