(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane

C20H40N2 — CID 129035550

IUPAC(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCCCCC(C)(CCCCC)N1CC2C[C@H]1CN2C
InChIInChI=1S/C20H40N2/c1-5-7-9-10-12-14-20(3,13-11-8-6-2)22-17-18-15-19(22)16-21(18)4/h18-19H,5-17H2,1-4H3/t18?,19-,20?/m0/s1
InChIKeyZENQYSZYKWYNGH-GPJFCIFZSA-N
MW308.55 g/mol
LogP5.07
Rot. Bonds11

About (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane

(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 129035550) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID129035550
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC Name(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCCCCC(C)(CCCCC)N1CC2C[C@H]1CN2C
InChIInChI=1S/C20H40N2/c1-5-7-9-10-12-14-20(3,13-11-8-6-2)22-17-18-15-19(22)16-21(18)4/h18-19H,5-17H2,1-4H3/t18?,19-,20?/m0/s1
InChIKeyZENQYSZYKWYNGH-GPJFCIFZSA-N
XLogP5.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-2-methyl-5-(6-methyltridecan-6-yl)-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 (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 129035550) is (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane is CCCCCCCC(C)(CCCCC)N1CC2C[C@H]1CN2C.
What is the InChIKey of (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ZENQYSZYKWYNGH-GPJFCIFZSA-N. The full InChI is InChI=1S/C20H40N2/c1-5-7-9-10-12-14-20(3,13-11-8-6-2)22-17-18-15-19(22)16-21(18)4/h18-19H,5-17H2,1-4H3/t18?,19-,20?/m0/s1.
What are the key properties of (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 308.55 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 129035550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).