1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C27H33NO4 — CID 110067164

IUPAC1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1
InChIInChI=1S/C27H33NO4/c1-20-8-7-9-21(2)24(20)25(29)28-16-14-27(15-17-28)13-6-5-11-22-10-3-4-12-23(22)31-18-19-32-26(27)30/h3-4,7-10,12H,5-6,11,13-19H2,1-2H3
InChIKeyMXTQQPHUVXJQGU-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.87
Rot. Bonds1

About 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110067164) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID110067164
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1
InChIInChI=1S/C27H33NO4/c1-20-8-7-9-21(2)24(20)25(29)28-16-14-27(15-17-28)13-6-5-11-22-10-3-4-12-23(22)31-18-19-32-26(27)30/h3-4,7-10,12H,5-6,11,13-19H2,1-2H3
InChIKeyMXTQQPHUVXJQGU-UHFFFAOYSA-N
XLogP4.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-acetylspiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067163
1'-(4-methoxybenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067196
1'-(6-oxo-1H-pyridine-3-carbonyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110068883
1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110068864
1'-(3-cyclopentylpropanoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067180
[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone
CID 133073972
(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
1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067326
1'-(2,5-dimethylthiophene-3-carbonyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133072376
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
(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
1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069247

Frequently Asked Questions

What is the IUPAC name of 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110067164) is 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is Cc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1.
What is the InChIKey of 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is MXTQQPHUVXJQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-20-8-7-9-21(2)24(20)25(29)28-16-14-27(15-17-28)13-6-5-11-22-10-3-4-12-23(22)31-18-19-32-26(27)30/h3-4,7-10,12H,5-6,11,13-19H2,1-2H3.
What are the key properties of 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 435.56 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110067164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).