1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane

C25H44N2 — CID 129145304

IUPAC1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1CC2CC2(C(C)(C)CC23CN(C4CCC4)CC2(C(C)(C)C)C3)C1
InChIInChI=1S/C25H44N2/c1-18(2)26-12-19-11-24(19,16-26)22(6,7)13-23-14-25(23,21(3,4)5)17-27(15-23)20-9-8-10-20/h18-20H,8-17H2,1-7H3
InChIKeyHFMZSOJRZMTAHF-UHFFFAOYSA-N
MW372.64 g/mol
LogP5.42
Rot. Bonds5

About 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane

1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 129145304) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane
PubChem CID129145304
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1CC2CC2(C(C)(C)CC23CN(C4CCC4)CC2(C(C)(C)C)C3)C1
InChIInChI=1S/C25H44N2/c1-18(2)26-12-19-11-24(19,16-26)22(6,7)13-23-14-25(23,21(3,4)5)17-27(15-23)20-9-8-10-20/h18-20H,8-17H2,1-7H3
InChIKeyHFMZSOJRZMTAHF-UHFFFAOYSA-N
XLogP5.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane (CID 129145304) is 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane is CC(C)N1CC2CC2(C(C)(C)CC23CN(C4CCC4)CC2(C(C)(C)C)C3)C1.
What is the InChIKey of 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is HFMZSOJRZMTAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2/c1-18(2)26-12-19-11-24(19,16-26)22(6,7)13-23-14-25(23,21(3,4)5)17-27(15-23)20-9-8-10-20/h18-20H,8-17H2,1-7H3.
What are the key properties of 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane?
1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 372.64 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclobutyl-5-[2-methyl-2-(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl)propyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129145304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).