2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane

C118H236N16 — CID 165045138

About 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane

2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane (PubChem CID 165045138) has the molecular formula C118H236N16 and a molecular weight of 1879.30 g/mol. Its IUPAC name is 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane.

Molecular Properties

• Compound Name: 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane
• PubChem CID: 165045138
• Molecular Formula: C118H236N16
• Molecular Weight: 1879.30 g/mol
• Exact Mass: 1877.90
• IUPAC Name: 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane
• SMILES: CC(C)(C)C1CC2CCN(C(C)(C)C)CN2C1.CC(C)(C)C1CC2CN(C(C)(C)C)CC2C1.CC(C)(C)C1CC2CN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CCCN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CC2N(C1)CN2C(C)(C)C
• InChI: InChI=1S/C17H34N2.C16H32N2.2C15H30N2.C15H29N.2C14H28N2.C12H25N3/c1-16(2,3)14-9-10-15-8-7-11-19(17(4,5)6)13-18(15)12-14;1-15(2,3)13-7-8-14-9-10-18(16(4,5)6)12-17(14)11-13;1-14(2,3)12-9-13-7-8-17(15(4,5)6)11-16(13)10-12;1-14(2,3)12-7-8-13-10-17(15(4,5)6)11-16(13)9-12;1-14(2,3)13-7-11-9-16(15(4,5)6)10-12(11)8-13;1-13(2,3)11-7-12-9-16(14(4,5)6)10-15(12)8-11;1-13(2,3)11-7-8-12-15(9-11)10-16(12)14(4,5)6;1-11(2,3)14-7-10-13(8-14)9-15(10)12(4,5)6/h14-15H,7-13H2,1-6H3;13-14H,7-12H2,1-6H3;2*12-13H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3;2*11-12H,7-10H2,1-6H3;10H,7-9H2,1-6H3
• InChIKey: OTULPXNZUKJGEL-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 51.84 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.30
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane?

The IUPAC name of 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane (CID 165045138) is 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane.

What is the SMILES notation for 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane?

The canonical SMILES for 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane is CC(C)(C)C1CC2CCN(C(C)(C)C)CN2C1.CC(C)(C)C1CC2CN(C(C)(C)C)CC2C1.CC(C)(C)C1CC2CN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CCCN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CCN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2CN(C(C)(C)C)CN2C1.CC(C)(C)C1CCC2N(C1)CN2C(C)(C)C.CC(C)(C)N1CC2N(C1)CN2C(C)(C)C.

What is the InChIKey of 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane?

The InChIKey is OTULPXNZUKJGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2.C16H32N2.2C15H30N2.C15H29N.2C14H28N2.C12H25N3/c1-16(2,3)14-9-10-15-8-7-11-19(17(4,5)6)13-18(15)12-14;1-15(2,3)13-7-8-14-9-10-18(16(4,5)6)12-17(14)11-13;1-14(2,3)12-9-13-7-8-17(15(4,5)6)11-16(13)10-12;1-14(2,3)12-7-8-13-10-17(15(4,5)6)11-16(13)9-12;1-14(2,3)13-7-11-9-16(15(4,5)6)10-12(11)8-13;1-13(2,3)11-7-12-9-16(14(4,5)6)10-15(12)8-11;1-13(2,3)11-7-8-12-15(9-11)10-16(12)14(4,5)6;1-11(2,3)14-7-10-13(8-14)9-15(10)12(4,5)6/h14-15H,7-13H2,1-6H3;13-14H,7-12H2,1-6H3;2*12-13H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3;2*11-12H,7-10H2,1-6H3;10H,7-9H2,1-6H3.

What are the key properties of 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane?

2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane has a molecular weight of 1879.30 g/mol, XLogP of 25.39, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,6-ditert-butyl-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine;2,6-ditert-butyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole;2,6-ditert-butyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine;2,8-ditert-butyl-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine;2,7-ditert-butyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine;3,7-ditert-butyl-1,7-diazabicyclo[4.2.0]octane;3,6-ditert-butyl-1,3,6-triazabicyclo[3.2.0]heptane is sourced from PubChem (CID 165045138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).