methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride

C16H29Cl2N3O4 — CID 154919490

IUPACmethyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride
SMILESCOC(=O)CN1CCN(C2CCOC3(CCNCC3)C2)CC1=O.Cl.Cl
InChIInChI=1S/C16H27N3O4.2ClH/c1-22-15(21)12-19-8-7-18(11-14(19)20)13-2-9-23-16(10-13)3-5-17-6-4-16;;/h13,17H,2-12H2,1H3;2*1H
InChIKeyNNELLAMTGKPBQN-UHFFFAOYSA-N
MW398.33 g/mol
LogP0.45
Rot. Bonds3

About methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride

methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride (PubChem CID 154919490) has the molecular formula C16H29Cl2N3O4 and a molecular weight of 398.33 g/mol. Its IUPAC name is methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride
PubChem CID154919490
Molecular FormulaC16H29Cl2N3O4
Molecular Weight398.33 g/mol
Exact Mass397.15
IUPAC Namemethyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride
SMILESCOC(=O)CN1CCN(C2CCOC3(CCNCC3)C2)CC1=O.Cl.Cl
InChIInChI=1S/C16H27N3O4.2ClH/c1-22-15(21)12-19-8-7-18(11-14(19)20)13-2-9-23-16(10-13)3-5-17-6-4-16;;/h13,17H,2-12H2,1H3;2*1H
InChIKeyNNELLAMTGKPBQN-UHFFFAOYSA-N
XLogP0.45
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride?
The IUPAC name of methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride (CID 154919490) is methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride is COC(=O)CN1CCN(C2CCOC3(CCNCC3)C2)CC1=O.Cl.Cl.
What is the InChIKey of methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride?
The InChIKey is NNELLAMTGKPBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4.2ClH/c1-22-15(21)12-19-8-7-18(11-14(19)20)13-2-9-23-16(10-13)3-5-17-6-4-16;;/h13,17H,2-12H2,1H3;2*1H.
What are the key properties of methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride?
methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride has a molecular weight of 398.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 154919490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).