1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane

C24H42N2 — CID 134171476

IUPAC1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C12CC1CN(CCCC(C)(C)C13CC1CN(C1CCC1)C3)C2
InChIInChI=1S/C24H42N2/c1-21(2,3)23-12-18(23)14-25(16-23)11-7-10-22(4,5)24-13-19(24)15-26(17-24)20-8-6-9-20/h18-20H,6-17H2,1-5H3
InChIKeyOBEBSYSJAGOXAB-UHFFFAOYSA-N
MW358.61 g/mol
LogP5.04
Rot. Bonds6

About 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane

1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 134171476) has the molecular formula C24H42N2 and a molecular weight of 358.61 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane
PubChem CID134171476
Molecular FormulaC24H42N2
Molecular Weight358.61 g/mol
Exact Mass358.33
IUPAC Name1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C12CC1CN(CCCC(C)(C)C13CC1CN(C1CCC1)C3)C2
InChIInChI=1S/C24H42N2/c1-21(2,3)23-12-18(23)14-25(16-23)11-7-10-22(4,5)24-13-19(24)15-26(17-24)20-8-6-9-20/h18-20H,6-17H2,1-5H3
InChIKeyOBEBSYSJAGOXAB-UHFFFAOYSA-N
XLogP5.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.04
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-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane (CID 134171476) is 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane is CC(C)(C)C12CC1CN(CCCC(C)(C)C13CC1CN(C1CCC1)C3)C2.
What is the InChIKey of 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is OBEBSYSJAGOXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2/c1-21(2,3)23-12-18(23)14-25(16-23)11-7-10-22(4,5)24-13-19(24)15-26(17-24)20-8-6-9-20/h18-20H,6-17H2,1-5H3.
What are the key properties of 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane?
1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 358.61 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(3-cyclobutyl-3-azabicyclo[3.1.0]hexan-1-yl)-4-methylpentyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 134171476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).