(1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane

C20H37N3 — CID 171657180

IUPAC(1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCC1(CN2C[C@@H]3C[C@H]2C[C@H]3CN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C20H37N3/c1-4-20(5-6-20)15-23-14-18-12-19(23)11-17(18)13-21-7-9-22(10-8-21)16(2)3/h16-19H,4-15H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeySVNRGXQFPUJCMY-GBESFXJTSA-N
MW319.54 g/mol
LogP2.91
Rot. Bonds6

About (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane

(1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 171657180) has the molecular formula C20H37N3 and a molecular weight of 319.54 g/mol. Its IUPAC name is (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID171657180
Molecular FormulaC20H37N3
Molecular Weight319.54 g/mol
Exact Mass319.30
IUPAC Name(1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCC1(CN2C[C@@H]3C[C@H]2C[C@H]3CN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C20H37N3/c1-4-20(5-6-20)15-23-14-18-12-19(23)11-17(18)13-21-7-9-22(10-8-21)16(2)3/h16-19H,4-15H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeySVNRGXQFPUJCMY-GBESFXJTSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
CID 174276427
(1S,4R,5R)-5-[(4-methylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
CID 174276432
1-propan-2-yl-4-[[(3S)-1-[(1-propylcyclopropyl)methyl]pyrrolidin-3-yl]methyl]piperazine
CID 174275638
3-[[1-(2-methylpropyl)cyclopropyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azabicyclo[3.2.1]octane
CID 171748388
1-[[1-[1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]piperidin-4-yl]methyl]-4-propan-2-ylpiperazine
CID 171748431
1-[1-[[1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]piperidin-4-yl]-4-propan-2-ylpiperazine
CID 171748359
2-[(4-propan-2-ylpiperazin-1-yl)methyl]-7-[(1-propylcyclopropyl)methyl]-7-azaspiro[3.5]nonane
CID 174274213
1-[(1-ethylazetidin-3-yl)methyl]-4-propan-2-ylpiperazine
CID 134414100
1-[(4-methylpyrrolidin-3-yl)methyl]-4-propan-2-ylpiperazine
CID 63714372
6-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-azabicyclo[3.1.1]heptane
CID 166461762
1-methyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]piperazine
CID 176935979
1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
CID 174276612

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane (CID 171657180) is (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane is CCC1(CN2C[C@@H]3C[C@H]2C[C@H]3CN2CCN(C(C)C)CC2)CC1.
What is the InChIKey of (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is SVNRGXQFPUJCMY-GBESFXJTSA-N. The full InChI is InChI=1S/C20H37N3/c1-4-20(5-6-20)15-23-14-18-12-19(23)11-17(18)13-21-7-9-22(10-8-21)16(2)3/h16-19H,4-15H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane?
(1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 319.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-2-[(1-ethylcyclopropyl)methyl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171657180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).