(1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane

C20H37N3 — CID 174276432

IUPAC(1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)CC1(CN2C[C@@H]3C[C@H]2C[C@H]3CN2CCN(C)CC2)CC1
InChIInChI=1S/C20H37N3/c1-16(2)12-20(4-5-20)15-23-14-18-11-19(23)10-17(18)13-22-8-6-21(3)7-9-22/h16-19H,4-15H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyYZSLGLQABDYPIA-GBESFXJTSA-N
MW319.54 g/mol
LogP2.77
Rot. Bonds6

About (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane

(1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 174276432) has the molecular formula C20H37N3 and a molecular weight of 319.54 g/mol. Its IUPAC name is (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID174276432
Molecular FormulaC20H37N3
Molecular Weight319.54 g/mol
Exact Mass319.30
IUPAC Name(1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)CC1(CN2C[C@@H]3C[C@H]2C[C@H]3CN2CCN(C)CC2)CC1
InChIInChI=1S/C20H37N3/c1-16(2)12-20(4-5-20)15-23-14-18-11-19(23)10-17(18)13-22-8-6-21(3)7-9-22/h16-19H,4-15H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyYZSLGLQABDYPIA-GBESFXJTSA-N
XLogP2.77
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[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,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane (CID 174276432) is (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane is CC(C)CC1(CN2C[C@@H]3C[C@H]2C[C@H]3CN2CCN(C)CC2)CC1.
What is the InChIKey of (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is YZSLGLQABDYPIA-GBESFXJTSA-N. The full InChI is InChI=1S/C20H37N3/c1-16(2)12-20(4-5-20)15-23-14-18-11-19(23)10-17(18)13-22-8-6-21(3)7-9-22/h16-19H,4-15H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
(1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 319.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 174276432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).