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

C21H26N2O3 — CID 10498345

IUPAC3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3ccccc3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C21H26N2O3/c1-16-18(21(26-20(16)25)10-6-3-7-11-21)19(24)23-14-12-22(13-15-23)17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-15H2,1H3
InChIKeyGVWCPVWDPNNBOZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.91
Rot. Bonds2

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

3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 10498345) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID10498345
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3ccccc3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C21H26N2O3/c1-16-18(21(26-20(16)25)10-6-3-7-11-21)19(24)23-14-12-22(13-15-23)17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-15H2,1H3
InChIKeyGVWCPVWDPNNBOZ-UHFFFAOYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 10498345) is 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2CCN(c3ccccc3)CC2)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is GVWCPVWDPNNBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-18(21(26-20(16)25)10-6-3-7-11-21)19(24)23-14-12-22(13-15-23)17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-15H2,1H3.
What are the key properties of 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 10498345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).