1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one

C26H26N2O2 — CID 3775847

IUPAC1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(C(=O)C1Cc3ccccc31)C2
InChIInChI=1S/C26H26N2O2/c29-24(11-10-20-6-2-1-3-7-20)27-15-12-26(13-16-27)14-17-28(19-26)25(30)23-18-21-8-4-5-9-22(21)23/h1-9,23H,12-19H2
InChIKeyAUYXQEHPDMVVDB-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.22
Rot. Bonds1

About 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one

1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one (PubChem CID 3775847) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
PubChem CID3775847
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(C(=O)C1Cc3ccccc31)C2
InChIInChI=1S/C26H26N2O2/c29-24(11-10-20-6-2-1-3-7-20)27-15-12-26(13-16-27)14-17-28(19-26)25(30)23-18-21-8-4-5-9-22(21)23/h1-9,23H,12-19H2
InChIKeyAUYXQEHPDMVVDB-UHFFFAOYSA-N
XLogP3.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one (CID 3775847) is 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(C(=O)C1Cc3ccccc31)C2.
What is the InChIKey of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is AUYXQEHPDMVVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-24(11-10-20-6-2-1-3-7-20)27-15-12-26(13-16-27)14-17-28(19-26)25(30)23-18-21-8-4-5-9-22(21)23/h1-9,23H,12-19H2.
What are the key properties of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 398.51 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 3775847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).