(E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one

C27H25N3O3 — CID 175916115

IUPAC(E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(=O)N2CCN(Cc3ccccc3)C23COC3)c1)c1ccncc1
InChIInChI=1S/C27H25N3O3/c31-25(23-11-13-28-14-12-23)10-9-21-7-4-8-24(17-21)26(32)30-16-15-29(27(30)19-33-20-27)18-22-5-2-1-3-6-22/h1-14,17H,15-16,18-20H2/b10-9+
InChIKeyRYTDMJFCMVKMGD-MDZDMXLPSA-N
MW439.52 g/mol
LogP3.66
Rot. Bonds6

About (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one

(E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 175916115) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one
PubChem CID175916115
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(=O)N2CCN(Cc3ccccc3)C23COC3)c1)c1ccncc1
InChIInChI=1S/C27H25N3O3/c31-25(23-11-13-28-14-12-23)10-9-21-7-4-8-24(17-21)26(32)30-16-15-29(27(30)19-33-20-27)18-22-5-2-1-3-6-22/h1-14,17H,15-16,18-20H2/b10-9+
InChIKeyRYTDMJFCMVKMGD-MDZDMXLPSA-N
XLogP3.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.66
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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Related Compounds

(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906957
bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
CID 174956941
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 21180826
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-1-phenyl-3-(3-sulfanylphenyl)prop-2-en-1-one
CID 101356551
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one (CID 175916115) is (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1cccc(C(=O)N2CCN(Cc3ccccc3)C23COC3)c1)c1ccncc1.
What is the InChIKey of (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is RYTDMJFCMVKMGD-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-25(23-11-13-28-14-12-23)10-9-21-7-4-8-24(17-21)26(32)30-16-15-29(27(30)19-33-20-27)18-22-5-2-1-3-6-22/h1-14,17H,15-16,18-20H2/b10-9+.
What are the key properties of (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 439.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 175916115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).