3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one

C25H50N4O — CID 142762567

IUPAC3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)NCC12CN(C(C)(C)C)CC(CNC(C)(C)C)(CN(C(C)(C)C)C1)C2=O
InChIInChI=1S/C25H50N4O/c1-20(2,3)26-13-24-15-28(22(7,8)9)17-25(19(24)30,14-27-21(4,5)6)18-29(16-24)23(10,11)12/h26-27H,13-18H2,1-12H3
InChIKeyWKUGTZLCSLQGJX-UHFFFAOYSA-N
MW422.70 g/mol
LogP3.53
Rot. Bonds4

About 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 142762567) has the molecular formula C25H50N4O and a molecular weight of 422.70 g/mol. Its IUPAC name is 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID142762567
Molecular FormulaC25H50N4O
Molecular Weight422.70 g/mol
Exact Mass422.40
IUPAC Name3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)NCC12CN(C(C)(C)C)CC(CNC(C)(C)C)(CN(C(C)(C)C)C1)C2=O
InChIInChI=1S/C25H50N4O/c1-20(2,3)26-13-24-15-28(22(7,8)9)17-25(19(24)30,14-27-21(4,5)6)18-29(16-24)23(10,11)12/h26-27H,13-18H2,1-12H3
InChIKeyWKUGTZLCSLQGJX-UHFFFAOYSA-N
XLogP3.53
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 142762567) is 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one is CC(C)(C)NCC12CN(C(C)(C)C)CC(CNC(C)(C)C)(CN(C(C)(C)C)C1)C2=O.
What is the InChIKey of 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is WKUGTZLCSLQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N4O/c1-20(2,3)26-13-24-15-28(22(7,8)9)17-25(19(24)30,14-27-21(4,5)6)18-29(16-24)23(10,11)12/h26-27H,13-18H2,1-12H3.
What are the key properties of 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 422.70 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-1,5-bis[(tert-butylamino)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 142762567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).