3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one

C28H37N3O4 — CID 110065150

IUPAC3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one
SMILESCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3ccc(C)n(C)c3=O)C2)CC1
InChIInChI=1S/C28H37N3O4/c1-21-11-12-24(26(33)29(21)3)27(34)31-18-19-35-25-10-5-4-8-23(25)9-6-7-13-28(20-31)14-16-30(17-15-28)22(2)32/h4-5,8,10-12H,6-7,9,13-20H2,1-3H3
InChIKeyBWCINFQJLBHQHJ-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.57
Rot. Bonds1

About 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one

3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one (PubChem CID 110065150) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one
PubChem CID110065150
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one
SMILESCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3ccc(C)n(C)c3=O)C2)CC1
InChIInChI=1S/C28H37N3O4/c1-21-11-12-24(26(33)29(21)3)27(34)31-18-19-35-25-10-5-4-8-23(25)9-6-7-13-28(20-31)14-16-30(17-15-28)22(2)32/h4-5,8,10-12H,6-7,9,13-20H2,1-3H3
InChIKeyBWCINFQJLBHQHJ-UHFFFAOYSA-N
XLogP3.57
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one with MolForge

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Related Compounds

(2-methylphenyl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 133072933
(5-methyl-1,2-oxazol-4-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068724
1-[3-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)azetidin-1-yl]ethanone
CID 110073286
(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068733
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone
CID 110067279
5-methyl-4'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133066018
4-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 110068742
1'-acetylspiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067163
2-(1-methylpiperidin-4-yl)-1-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110073293
(2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110069341
(2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067243
7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066908

Frequently Asked Questions

What is the IUPAC name of 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one?
The IUPAC name of 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one (CID 110065150) is 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one?
The canonical SMILES for 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one is CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3ccc(C)n(C)c3=O)C2)CC1.
What is the InChIKey of 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one?
The InChIKey is BWCINFQJLBHQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-21-11-12-24(26(33)29(21)3)27(34)31-18-19-35-25-10-5-4-8-23(25)9-6-7-13-28(20-31)14-16-30(17-15-28)22(2)32/h4-5,8,10-12H,6-7,9,13-20H2,1-3H3.
What are the key properties of 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one?
3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one has a molecular weight of 479.62 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 110065150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).