1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C28H27N3O3S — CID 3447081

IUPAC1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(c1ccccc1)c1cccnc1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C28H27N3O3S/c32-24(9-8-21-10-18-35-19-21)30-15-11-28(12-16-30)13-17-31(20-28)27(34)25-23(7-4-14-29-25)26(33)22-5-2-1-3-6-22/h1-10,14,18-19H,11-13,15-17,20H2
InChIKeyBLWBGXOQHAQBAK-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.54
Rot. Bonds5

About 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3447081) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3447081
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(c1ccccc1)c1cccnc1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C28H27N3O3S/c32-24(9-8-21-10-18-35-19-21)30-15-11-28(12-16-30)13-17-31(20-28)27(34)25-23(7-4-14-29-25)26(33)22-5-2-1-3-6-22/h1-10,14,18-19H,11-13,15-17,20H2
InChIKeyBLWBGXOQHAQBAK-UHFFFAOYSA-N
XLogP4.54
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3447081) is 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(c1ccccc1)c1cccnc1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.
What is the InChIKey of 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is BLWBGXOQHAQBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c32-24(9-8-21-10-18-35-19-21)30-15-11-28(12-16-30)13-17-31(20-28)27(34)25-23(7-4-14-29-25)26(33)22-5-2-1-3-6-22/h1-10,14,18-19H,11-13,15-17,20H2.
What are the key properties of 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 485.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3447081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).