(3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one

C31H35N3O3 — CID 25290528

About (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one

(3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 25290528) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one
• PubChem CID: 25290528
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one
• SMILES: O=C1C[C@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
• InChI: InChI=1S/C31H35N3O3/c35-28-21-26(24-10-4-5-11-25(24)28)29(36)33-15-12-31(13-16-33)22-27(31)30(37)34-19-17-32(18-20-34)14-6-9-23-7-2-1-3-8-23/h1-11,26-27H,12-22H2/b9-6+/t26-,27-/m0/s1
• InChIKey: KTTZMLDFGDDCMO-SORORRETSA-N
• XLogP: 3.84
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one?

The IUPAC name of (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one (CID 25290528) is (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one.

What is the SMILES notation for (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one?

The canonical SMILES for (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one is O=C1C[C@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21.

What is the InChIKey of (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one?

The InChIKey is KTTZMLDFGDDCMO-SORORRETSA-N. The full InChI is InChI=1S/C31H35N3O3/c35-28-21-26(24-10-4-5-11-25(24)28)29(36)33-15-12-31(13-16-33)22-27(31)30(37)34-19-17-32(18-20-34)14-6-9-23-7-2-1-3-8-23/h1-11,26-27H,12-22H2/b9-6+/t26-,27-/m0/s1.

What are the key properties of (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one?

(3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 497.64 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 25290528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).