(1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane

C16H32N2 — CID 129035519

IUPAC(1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCCC(C)N1C[C@@H]2C[C@H]1CN2CC(C)C
InChIInChI=1S/C16H32N2/c1-5-6-7-8-14(4)18-12-15-9-16(18)11-17(15)10-13(2)3/h13-16H,5-12H2,1-4H3/t14?,15-,16-/m0/s1
InChIKeyRKEUDILIBBBMAU-YVZMLIKISA-N
MW252.45 g/mol
LogP3.37
Rot. Bonds7

About (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 129035519) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID129035519
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name(1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCCC(C)N1C[C@@H]2C[C@H]1CN2CC(C)C
InChIInChI=1S/C16H32N2/c1-5-6-7-8-14(4)18-12-15-9-16(18)11-17(15)10-13(2)3/h13-16H,5-12H2,1-4H3/t14?,15-,16-/m0/s1
InChIKeyRKEUDILIBBBMAU-YVZMLIKISA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane (CID 129035519) is (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane is CCCCCC(C)N1C[C@@H]2C[C@H]1CN2CC(C)C.
What is the InChIKey of (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is RKEUDILIBBBMAU-YVZMLIKISA-N. The full InChI is InChI=1S/C16H32N2/c1-5-6-7-8-14(4)18-12-15-9-16(18)11-17(15)10-13(2)3/h13-16H,5-12H2,1-4H3/t14?,15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 252.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 129035519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).