2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine

C35H66N8 — CID 91982043

IUPAC2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine
SMILESCC(C)(C)CC(C)(C)Nc1nc2nc(n1)N(C1CC(C)(C)NC(C)(C)C1)CCCCCCN2C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C35H66N8/c1-30(2,3)24-35(12,13)39-27-36-28-38-29(37-27)43(26-22-33(8,9)41-34(10,11)23-26)19-17-15-14-16-18-42(28)25-20-31(4,5)40-32(6,7)21-25/h25-26,40-41H,14-24H2,1-13H3,(H,36,37,38,39)
InChIKeyYYZMHKLNUJLKSX-UHFFFAOYSA-N
MW598.97 g/mol
LogP7.30
Rot. Bonds5

About 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine

2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine (PubChem CID 91982043) has the molecular formula C35H66N8 and a molecular weight of 598.97 g/mol. Its IUPAC name is 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine.

Molecular Properties

Compound Name2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine
PubChem CID91982043
Molecular FormulaC35H66N8
Molecular Weight598.97 g/mol
Exact Mass598.54
IUPAC Name2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine
SMILESCC(C)(C)CC(C)(C)Nc1nc2nc(n1)N(C1CC(C)(C)NC(C)(C)C1)CCCCCCN2C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C35H66N8/c1-30(2,3)24-35(12,13)39-27-36-28-38-29(37-27)43(26-22-33(8,9)41-34(10,11)23-26)19-17-15-14-16-18-42(28)25-20-31(4,5)40-32(6,7)21-25/h25-26,40-41H,14-24H2,1-13H3,(H,36,37,38,39)
InChIKeyYYZMHKLNUJLKSX-UHFFFAOYSA-N
XLogP7.30
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.97
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine?
The IUPAC name of 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine (CID 91982043) is 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine.
What is the SMILES notation for 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine?
The canonical SMILES for 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine is CC(C)(C)CC(C)(C)Nc1nc2nc(n1)N(C1CC(C)(C)NC(C)(C)C1)CCCCCCN2C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine?
The InChIKey is YYZMHKLNUJLKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N8/c1-30(2,3)24-35(12,13)39-27-36-28-38-29(37-27)43(26-22-33(8,9)41-34(10,11)23-26)19-17-15-14-16-18-42(28)25-20-31(4,5)40-32(6,7)21-25/h25-26,40-41H,14-24H2,1-13H3,(H,36,37,38,39).
What are the key properties of 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine?
2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine has a molecular weight of 598.97 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-N-(2,4,4-trimethylpentan-2-yl)-2,9,11,13,14-pentazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-12-amine is sourced from PubChem (CID 91982043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).