N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine

C22H28N6 — CID 118159456

IUPACN-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc2c(cc(NCCCN(C)C)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C22H28N6/c1-16-13-21-20(27(16)15-18-9-6-5-7-10-18)14-19(23-11-8-12-26(3)4)22-25-24-17(2)28(21)22/h5-7,9-10,13-14,23H,8,11-12,15H2,1-4H3
InChIKeyNUOLKGIRRVXGFV-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.71
Rot. Bonds7

About N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine

N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 118159456) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID118159456
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC NameN-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc2c(cc(NCCCN(C)C)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C22H28N6/c1-16-13-21-20(27(16)15-18-9-6-5-7-10-18)14-19(23-11-8-12-26(3)4)22-25-24-17(2)28(21)22/h5-7,9-10,13-14,23H,8,11-12,15H2,1-4H3
InChIKeyNUOLKGIRRVXGFV-UHFFFAOYSA-N
XLogP3.71
TPSA50.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine (CID 118159456) is N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine is Cc1cc2c(cc(NCCCN(C)C)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NUOLKGIRRVXGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-16-13-21-20(27(16)15-18-9-6-5-7-10-18)14-19(23-11-8-12-26(3)4)22-25-24-17(2)28(21)22/h5-7,9-10,13-14,23H,8,11-12,15H2,1-4H3.
What are the key properties of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 376.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 118159456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).