7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane

C22H43N3 — CID 171656917

IUPAC7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane
SMILESCCCC(C)(CC)CN1CCC2(CC1)CC(CN1CCN(C)CC1)C2
InChIInChI=1S/C22H43N3/c1-5-7-21(3,6-2)19-25-10-8-22(9-11-25)16-20(17-22)18-24-14-12-23(4)13-15-24/h20H,5-19H2,1-4H3
InChIKeyLRIXCGJSNNBMIX-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.94
Rot. Bonds7

About 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane

7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane (PubChem CID 171656917) has the molecular formula C22H43N3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane
PubChem CID171656917
Molecular FormulaC22H43N3
Molecular Weight349.61 g/mol
Exact Mass349.35
IUPAC Name7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane
SMILESCCCC(C)(CC)CN1CCC2(CC1)CC(CN1CCN(C)CC1)C2
InChIInChI=1S/C22H43N3/c1-5-7-21(3,6-2)19-25-10-8-22(9-11-25)16-20(17-22)18-24-14-12-23(4)13-15-24/h20H,5-19H2,1-4H3
InChIKeyLRIXCGJSNNBMIX-UHFFFAOYSA-N
XLogP3.94
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane?
The IUPAC name of 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane (CID 171656917) is 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane is CCCC(C)(CC)CN1CCC2(CC1)CC(CN1CCN(C)CC1)C2.
What is the InChIKey of 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane?
The InChIKey is LRIXCGJSNNBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3/c1-5-7-21(3,6-2)19-25-10-8-22(9-11-25)16-20(17-22)18-24-14-12-23(4)13-15-24/h20H,5-19H2,1-4H3.
What are the key properties of 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane?
7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane has a molecular weight of 349.61 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-2-methylpentyl)-2-[(4-methylpiperazin-1-yl)methyl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 171656917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).