1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one

C26H32N2O3 — CID 133069247

IUPAC1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCc1ccccc1C(=O)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C26H32N2O3/c1-20-9-2-4-12-22(20)24(29)28-17-8-15-26(19-28)14-7-6-11-21-10-3-5-13-23(21)31-18-16-27-25(26)30/h2-5,9-10,12-13H,6-8,11,14-19H2,1H3,(H,27,30)
InChIKeyBKVVFNRCYBUQSO-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.14
Rot. Bonds1

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

1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (PubChem CID 133069247) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.

Molecular Properties

Compound Name1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
PubChem CID133069247
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCc1ccccc1C(=O)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C26H32N2O3/c1-20-9-2-4-12-22(20)24(29)28-17-8-15-26(19-28)14-7-6-11-21-10-3-5-13-23(21)31-18-16-27-25(26)30/h2-5,9-10,12-13H,6-8,11,14-19H2,1H3,(H,27,30)
InChIKeyBKVVFNRCYBUQSO-UHFFFAOYSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069377
1'-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069516
1'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069399
1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069361
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
(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'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110074759
4'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064271
1'-(1H-indazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110067946
5-methyl-1'-[2-(2-methylphenyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133071862
4'-(3-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065841
4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064279

Frequently Asked Questions

What is the IUPAC name of 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The IUPAC name of 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (CID 133069247) is 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.
What is the SMILES notation for 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The canonical SMILES for 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is Cc1ccccc1C(=O)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1.
What is the InChIKey of 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The InChIKey is BKVVFNRCYBUQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-20-9-2-4-12-22(20)24(29)28-17-8-15-26(19-28)14-7-6-11-21-10-3-5-13-23(21)31-18-16-27-25(26)30/h2-5,9-10,12-13H,6-8,11,14-19H2,1H3,(H,27,30).
What are the key properties of 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one has a molecular weight of 420.55 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is sourced from PubChem (CID 133069247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).