4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

C22H28N2O3 — CID 20861480

IUPAC4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H28N2O3/c1-17-19(22(27-21(17)26)10-6-3-7-11-22)20(25)24-14-12-23(13-15-24)16-18-8-4-2-5-9-18/h2,4-5,8-9H,3,6-7,10-16H2,1H3
InChIKeyNDHNWOTXKIZFQQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.91
Rot. Bonds3

About 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 20861480) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID20861480
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H28N2O3/c1-17-19(22(27-21(17)26)10-6-3-7-11-22)20(25)24-14-12-23(13-15-24)16-18-8-4-2-5-9-18/h2,4-5,8-9H,3,6-7,10-16H2,1H3
InChIKeyNDHNWOTXKIZFQQ-UHFFFAOYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 20861480) is 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)C2(CCCCC2)OC1=O.
What is the InChIKey of 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is NDHNWOTXKIZFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-19(22(27-21(17)26)10-6-3-7-11-22)20(25)24-14-12-23(13-15-24)16-18-8-4-2-5-9-18/h2,4-5,8-9H,3,6-7,10-16H2,1H3.
What are the key properties of 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20861480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).