3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one

C27H32N4O3S — CID 45234310

IUPAC3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21
InChIInChI=1S/C27H32N4O3S/c32-24(16-23-20-5-1-2-6-21(20)25(33)28-23)30-9-7-27(8-10-30)17-22(27)26(34)31-13-11-29(12-14-31)18-19-4-3-15-35-19/h1-6,15,22-23H,7-14,16-18H2,(H,28,33)
InChIKeyOVIIYDMTQOUANJ-UHFFFAOYSA-N
MW492.65 g/mol
LogP2.90
Rot. Bonds5

About 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one

3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one (PubChem CID 45234310) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one
PubChem CID45234310
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21
InChIInChI=1S/C27H32N4O3S/c32-24(16-23-20-5-1-2-6-21(20)25(33)28-23)30-9-7-27(8-10-30)17-22(27)26(34)31-13-11-29(12-14-31)18-19-4-3-15-35-19/h1-6,15,22-23H,7-14,16-18H2,(H,28,33)
InChIKeyOVIIYDMTQOUANJ-UHFFFAOYSA-N
XLogP2.90
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one (CID 45234310) is 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one is O=C1NC(CC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is OVIIYDMTQOUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c32-24(16-23-20-5-1-2-6-21(20)25(33)28-23)30-9-7-27(8-10-30)17-22(27)26(34)31-13-11-29(12-14-31)18-19-4-3-15-35-19/h1-6,15,22-23H,7-14,16-18H2,(H,28,33).
What are the key properties of 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one?
3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 492.65 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 45234310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).