3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane

C22H39N3 — CID 166996572

IUPAC3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane
SMILESCC1C2CC3CC(C2)N3C(C)(C)C(C)(C)N2CC3CC(C2)N3C1(C)C
InChIInChI=1S/C22H39N3/c1-14-15-8-16-10-17(9-15)25(16)22(6,7)21(4,5)23-12-18-11-19(13-23)24(18)20(14,2)3/h14-19H,8-13H2,1-7H3
InChIKeyLXNSRGHBBXCCPF-UHFFFAOYSA-N
MW345.58 g/mol
LogP3.58
Rot. Bonds

About 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane

3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane (PubChem CID 166996572) has the molecular formula C22H39N3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane.

Molecular Properties

Compound Name3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane
PubChem CID166996572
Molecular FormulaC22H39N3
Molecular Weight345.58 g/mol
Exact Mass345.31
IUPAC Name3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane
SMILESCC1C2CC3CC(C2)N3C(C)(C)C(C)(C)N2CC3CC(C2)N3C1(C)C
InChIInChI=1S/C22H39N3/c1-14-15-8-16-10-17(9-15)25(16)22(6,7)21(4,5)23-12-18-11-19(13-23)24(18)20(14,2)3/h14-19H,8-13H2,1-7H3
InChIKeyLXNSRGHBBXCCPF-UHFFFAOYSA-N
XLogP3.58
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane?
The IUPAC name of 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane (CID 166996572) is 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane.
What is the SMILES notation for 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane?
The canonical SMILES for 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane is CC1C2CC3CC(C2)N3C(C)(C)C(C)(C)N2CC3CC(C2)N3C1(C)C.
What is the InChIKey of 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane?
The InChIKey is LXNSRGHBBXCCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3/c1-14-15-8-16-10-17(9-15)25(16)22(6,7)21(4,5)23-12-18-11-19(13-23)24(18)20(14,2)3/h14-19H,8-13H2,1-7H3.
What are the key properties of 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane?
3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane has a molecular weight of 345.58 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,11,11,12-heptamethyl-2,5,10-triazapentacyclo[11.3.1.15,9.02,15.07,10]octadecane is sourced from PubChem (CID 166996572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).