1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C30H58N4 — CID 137466032

IUPAC1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCC(C)(CC1CCC2CN(C(C)(C)C)CC2N1C(C)(C)C)C1CC2CN(C(C)(C)C)CCN2C1
InChIInChI=1S/C30H58N4/c1-27(2,3)32-15-14-31-19-23(16-25(31)20-32)30(10,11)17-24-13-12-22-18-33(28(4,5)6)21-26(22)34(24)29(7,8)9/h22-26H,12-21H2,1-11H3
InChIKeyBHRKUDCYJFZPPA-UHFFFAOYSA-N
MW474.82 g/mol
LogP5.57
Rot. Bonds3

About 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 137466032) has the molecular formula C30H58N4 and a molecular weight of 474.82 g/mol. Its IUPAC name is 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID137466032
Molecular FormulaC30H58N4
Molecular Weight474.82 g/mol
Exact Mass474.47
IUPAC Name1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCC(C)(CC1CCC2CN(C(C)(C)C)CC2N1C(C)(C)C)C1CC2CN(C(C)(C)C)CCN2C1
InChIInChI=1S/C30H58N4/c1-27(2,3)32-15-14-31-19-23(16-25(31)20-32)30(10,11)17-24-13-12-22-18-33(28(4,5)6)21-26(22)34(24)29(7,8)9/h22-26H,12-21H2,1-11H3
InChIKeyBHRKUDCYJFZPPA-UHFFFAOYSA-N
XLogP5.57
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 137466032) is 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CC(C)(CC1CCC2CN(C(C)(C)C)CC2N1C(C)(C)C)C1CC2CN(C(C)(C)C)CCN2C1.
What is the InChIKey of 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is BHRKUDCYJFZPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4/c1-27(2,3)32-15-14-31-19-23(16-25(31)20-32)30(10,11)17-24-13-12-22-18-33(28(4,5)6)21-26(22)34(24)29(7,8)9/h22-26H,12-21H2,1-11H3.
What are the key properties of 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 474.82 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-2-[2-(2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-2-methylpropyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 137466032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).