(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C19H25NO4 — CID 171678586

IUPAC(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC3(CCC3)C2)cc(OC)c1OC
InChIInChI=1S/C19H25NO4/c1-22-15-11-14(12-16(23-2)18(15)24-3)5-6-17(21)20-10-9-19(13-20)7-4-8-19/h5-6,11-12H,4,7-10,13H2,1-3H3/b6-5+
InChIKeyAOZUPJWGFFNMFQ-AATRIKPKSA-N
MW331.41 g/mol
LogP3.13
Rot. Bonds5

About (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 171678586) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID171678586
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC3(CCC3)C2)cc(OC)c1OC
InChIInChI=1S/C19H25NO4/c1-22-15-11-14(12-16(23-2)18(15)24-3)5-6-17(21)20-10-9-19(13-20)7-4-8-19/h5-6,11-12H,4,7-10,13H2,1-3H3/b6-5+
InChIKeyAOZUPJWGFFNMFQ-AATRIKPKSA-N
XLogP3.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
(E)-1-(5-chloro-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141352364
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
6-chloro-8-methyl-1'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750325
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 171678586) is (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC3(CCC3)C2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is AOZUPJWGFFNMFQ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H25NO4/c1-22-15-11-14(12-16(23-2)18(15)24-3)5-6-17(21)20-10-9-19(13-20)7-4-8-19/h5-6,11-12H,4,7-10,13H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 331.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 171678586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).