2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane

C115H236N22 — CID 165020262

IUPAC2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane
SMILESCC(C)(C)C1CCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CCC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CCCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)N1CCCC2CCN(C(C)(C)C)CN2C1
InChIInChI=1S/2C16H33N3.C16H32N2.C15H30N2.C14H29N3.2C13H27N3.C12H25N3/c2*1-15(2,3)18-10-7-8-14-9-11-19(16(4,5)6)13-17(14)12-18;1-15(2,3)13-7-8-14-9-10-18(16(4,5)6)12-17(14)11-13;1-14(2,3)12-7-8-13-10-17(15(4,5)6)11-16(13)9-12;1-13(2,3)16-8-7-12-9-17(14(4,5)6)11-15(12)10-16;1-12(2,3)15-7-11-8-16(13(4,5)6)10-14(11)9-15;1-12(2,3)15-8-7-11-14(9-15)10-16(11)13(4,5)6;1-11(2,3)14-7-10-13(8-14)9-15(10)12(4,5)6/h2*14H,7-13H2,1-6H3;13-14H,7-12H2,1-6H3;12-13H,7-11H2,1-6H3;12H,7-11H2,1-6H3;2*11H,7-10H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyLBCKGTLYAFLDSB-UHFFFAOYSA-N
MW1927.31 g/mol
LogP20.60
Rot. Bonds

About 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane

2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane (PubChem CID 165020262) has the molecular formula C115H236N22 and a molecular weight of 1927.31 g/mol. Its IUPAC name is 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane
PubChem CID165020262
Molecular FormulaC115H236N22
Molecular Weight1927.31 g/mol
Exact Mass1925.91
IUPAC Name2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane
SMILESCC(C)(C)C1CCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CCC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CCCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)N1CCCC2CCN(C(C)(C)C)CN2C1
InChIInChI=1S/2C16H33N3.C16H32N2.C15H30N2.C14H29N3.2C13H27N3.C12H25N3/c2*1-15(2,3)18-10-7-8-14-9-11-19(16(4,5)6)13-17(14)12-18;1-15(2,3)13-7-8-14-9-10-18(16(4,5)6)12-17(14)11-13;1-14(2,3)12-7-8-13-10-17(15(4,5)6)11-16(13)9-12;1-13(2,3)16-8-7-12-9-17(14(4,5)6)11-15(12)10-16;1-12(2,3)15-7-11-8-16(13(4,5)6)10-14(11)9-15;1-12(2,3)15-8-7-11-14(9-15)10-16(11)13(4,5)6;1-11(2,3)14-7-10-13(8-14)9-15(10)12(4,5)6/h2*14H,7-13H2,1-6H3;13-14H,7-12H2,1-6H3;12-13H,7-11H2,1-6H3;12H,7-11H2,1-6H3;2*11H,7-10H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyLBCKGTLYAFLDSB-UHFFFAOYSA-N
XLogP20.60
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms137
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.31
LogP ≤ 520.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane?
The IUPAC name of 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane (CID 165020262) is 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane.
What is the SMILES notation for 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane?
The canonical SMILES for 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane is CC(C)(C)C1CCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)N1CCC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CCCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)N1CCCC2CCN(C(C)(C)C)CN2C1.
What is the InChIKey of 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane?
The InChIKey is LBCKGTLYAFLDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H33N3.C16H32N2.C15H30N2.C14H29N3.2C13H27N3.C12H25N3/c2*1-15(2,3)18-10-7-8-14-9-11-19(16(4,5)6)13-17(14)12-18;1-15(2,3)13-7-8-14-9-10-18(16(4,5)6)12-17(14)11-13;1-14(2,3)12-7-8-13-10-17(15(4,5)6)11-16(13)9-12;1-13(2,3)16-8-7-12-9-17(14(4,5)6)11-15(12)10-16;1-12(2,3)15-7-11-8-16(13(4,5)6)10-14(11)9-15;1-12(2,3)15-8-7-11-14(9-15)10-16(11)13(4,5)6;1-11(2,3)14-7-10-13(8-14)9-15(10)12(4,5)6/h2*14H,7-13H2,1-6H3;13-14H,7-12H2,1-6H3;12-13H,7-11H2,1-6H3;12H,7-11H2,1-6H3;2*11H,7-10H2,1-6H3;10H,7-9H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane?
2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane has a molecular weight of 1927.31 g/mol, XLogP of 20.60, 0 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,7,8,8a-hexahydroimidazo[1,5-c]pyrimidine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;bis(2,8-ditert-butyl-1,3,4,4a,5,6,7,9-octahydropyrimido[1,6-c][1,3]diazepine);2,6-ditert-butyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane;3,7-ditert-butyl-1,3,7-triazabicyclo[4.2.0]octane is sourced from PubChem (CID 165020262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).