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

C21H39N3 — CID 174276427

IUPAC(1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCN1CCN(C[C@H]2C[C@@H]3C[C@H]2CN3CC2(CC(C)C)CC2)CC1
InChIInChI=1S/C21H39N3/c1-4-22-7-9-23(10-8-22)14-18-11-20-12-19(18)15-24(20)16-21(5-6-21)13-17(2)3/h17-20H,4-16H2,1-3H3/t18-,19+,20-/m1/s1
InChIKeyVPADFQDCRWDLLY-HSALFYBXSA-N
MW333.56 g/mol
LogP3.16
Rot. Bonds7

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

(1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 174276427) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID174276427
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name(1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCN1CCN(C[C@H]2C[C@@H]3C[C@H]2CN3CC2(CC(C)C)CC2)CC1
InChIInChI=1S/C21H39N3/c1-4-22-7-9-23(10-8-22)14-18-11-20-12-19(18)15-24(20)16-21(5-6-21)13-17(2)3/h17-20H,4-16H2,1-3H3/t18-,19+,20-/m1/s1
InChIKeyVPADFQDCRWDLLY-HSALFYBXSA-N
XLogP3.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane (CID 174276427) is (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane is CCN1CCN(C[C@H]2C[C@@H]3C[C@H]2CN3CC2(CC(C)C)CC2)CC1.
What is the InChIKey of (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is VPADFQDCRWDLLY-HSALFYBXSA-N. The full InChI is InChI=1S/C21H39N3/c1-4-22-7-9-23(10-8-22)14-18-11-20-12-19(18)15-24(20)16-21(5-6-21)13-17(2)3/h17-20H,4-16H2,1-3H3/t18-,19+,20-/m1/s1.
What are the key properties of (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane?
(1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 333.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-[(4-ethylpiperazin-1-yl)methyl]-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 174276427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).