(E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one

C25H31N3O — CID 45207374

IUPAC(E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)N1CCC2(CCCN(CCCc3ccccc3)C2)C1
InChIInChI=1S/C25H31N3O/c29-24(10-9-23-11-15-26-16-12-23)28-19-14-25(21-28)13-5-18-27(20-25)17-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-12,15-16H,4-5,8,13-14,17-21H2/b10-9+
InChIKeyPUJVJZKNFRXGIX-MDZDMXLPSA-N
MW389.54 g/mol
LogP4.04
Rot. Bonds6

About (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one

(E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 45207374) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one
PubChem CID45207374
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name(E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)N1CCC2(CCCN(CCCc3ccccc3)C2)C1
InChIInChI=1S/C25H31N3O/c29-24(10-9-23-11-15-26-16-12-23)28-19-14-25(21-28)13-5-18-27(20-25)17-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-12,15-16H,4-5,8,13-14,17-21H2/b10-9+
InChIKeyPUJVJZKNFRXGIX-MDZDMXLPSA-N
XLogP4.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[(5R)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 25289959
(E)-1-[(5R)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 25278228
2-methyl-N-[2-oxo-2-[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]ethyl]propanamide
CID 126426416
2-hydroxy-2-methyl-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 45226995
1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-4-thiophen-2-ylbutan-1-one
CID 45210811
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5R)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 42508168
1-[(5R)-7-(3-phenylpropyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one
CID 97393132
[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 42341584
(5-methyl-1H-pyrazol-4-yl)-[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42290294
[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-quinolin-3-ylmethanone
CID 45200874
[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone
CID 45195230
9-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 45227788

Frequently Asked Questions

What is the IUPAC name of (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one (CID 45207374) is (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccncc1)N1CCC2(CCCN(CCCc3ccccc3)C2)C1.
What is the InChIKey of (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is PUJVJZKNFRXGIX-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H31N3O/c29-24(10-9-23-11-15-26-16-12-23)28-19-14-25(21-28)13-5-18-27(20-25)17-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-12,15-16H,4-5,8,13-14,17-21H2/b10-9+.
What are the key properties of (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 389.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 45207374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).