2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane

C38H71N3 — CID 134200210

IUPAC2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1C2C(CN1C(C)(C)C)C2CC(C)(C)N1C2C(CC1C(C)(C)C)C2CC(C)(C)C1CCCN1C(C)(C)C
InChIInChI=1S/C38H71N3/c1-33(2,3)29-20-24-26(21-37(13,14)28-18-17-19-39(28)35(7,8)9)31(24)41(29)38(15,16)22-25-27-23-40(36(10,11)12)32(30(25)27)34(4,5)6/h24-32H,17-23H2,1-16H3
InChIKeyRNWUBTVNEVPXRB-UHFFFAOYSA-N
MW570.01 g/mol
LogP8.96
Rot. Bonds6

About 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane

2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 134200210) has the molecular formula C38H71N3 and a molecular weight of 570.01 g/mol. Its IUPAC name is 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane
PubChem CID134200210
Molecular FormulaC38H71N3
Molecular Weight570.01 g/mol
Exact Mass569.56
IUPAC Name2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1C2C(CN1C(C)(C)C)C2CC(C)(C)N1C2C(CC1C(C)(C)C)C2CC(C)(C)C1CCCN1C(C)(C)C
InChIInChI=1S/C38H71N3/c1-33(2,3)29-20-24-26(21-37(13,14)28-18-17-19-39(28)35(7,8)9)31(24)41(29)38(15,16)22-25-27-23-40(36(10,11)12)32(30(25)27)34(4,5)6/h24-32H,17-23H2,1-16H3
InChIKeyRNWUBTVNEVPXRB-UHFFFAOYSA-N
XLogP8.96
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.01
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane (CID 134200210) is 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1C2C(CN1C(C)(C)C)C2CC(C)(C)N1C2C(CC1C(C)(C)C)C2CC(C)(C)C1CCCN1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is RNWUBTVNEVPXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N3/c1-33(2,3)29-20-24-26(21-37(13,14)28-18-17-19-39(28)35(7,8)9)31(24)41(29)38(15,16)22-25-27-23-40(36(10,11)12)32(30(25)27)34(4,5)6/h24-32H,17-23H2,1-16H3.
What are the key properties of 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane?
2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 570.01 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-6-[2-[3-tert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 134200210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).