ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol

C15H31N3O — CID 177319458

IUPACethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol
SMILESCC.CN1CCN(CC2(O)CC3(CN(C)C3)C2)CC1
InChIInChI=1S/C13H25N3O.C2H6/c1-14-3-5-16(6-4-14)11-13(17)7-12(8-13)9-15(2)10-12;1-2/h17H,3-11H2,1-2H3;1-2H3
InChIKeySBCXWEHUCPNVMI-UHFFFAOYSA-N
MW269.43 g/mol
LogP0.72
Rot. Bonds2

About ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol

ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol (PubChem CID 177319458) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Nameethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol
PubChem CID177319458
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Nameethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol
SMILESCC.CN1CCN(CC2(O)CC3(CN(C)C3)C2)CC1
InChIInChI=1S/C13H25N3O.C2H6/c1-14-3-5-16(6-4-14)11-13(17)7-12(8-13)9-15(2)10-12;1-2/h17H,3-11H2,1-2H3;1-2H3
InChIKeySBCXWEHUCPNVMI-UHFFFAOYSA-N
XLogP0.72
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol?
The IUPAC name of ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol (CID 177319458) is ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol.
What is the SMILES notation for ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol?
The canonical SMILES for ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol is CC.CN1CCN(CC2(O)CC3(CN(C)C3)C2)CC1.
What is the InChIKey of ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol?
The InChIKey is SBCXWEHUCPNVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.C2H6/c1-14-3-5-16(6-4-14)11-13(17)7-12(8-13)9-15(2)10-12;1-2/h17H,3-11H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol?
ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol has a molecular weight of 269.43 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-2-azaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 177319458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).