1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

C26H34N4O3 — CID 110074759

IUPAC1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
SMILESCc1ncncc1C(=O)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C26H34N4O3/c1-20-22(18-27-19-29-20)24(31)30-15-12-26(13-16-30)11-6-2-3-8-21-9-4-5-10-23(21)33-17-7-14-28-25(26)32/h4-5,9-10,18-19H,2-3,6-8,11-17H2,1H3,(H,28,32)
InChIKeyWYCROYXQPBJZIF-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.71
Rot. Bonds1

About 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one (PubChem CID 110074759) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
PubChem CID110074759
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
SMILESCc1ncncc1C(=O)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C26H34N4O3/c1-20-22(18-27-19-29-20)24(31)30-15-12-26(13-16-30)11-6-2-3-8-21-9-4-5-10-23(21)33-17-7-14-28-25(26)32/h4-5,9-10,18-19H,2-3,6-8,11-17H2,1H3,(H,28,32)
InChIKeyWYCROYXQPBJZIF-UHFFFAOYSA-N
XLogP3.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064252
1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 133072634
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
1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110064171
1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 155990066
1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069247
N-cyclohexyl-2-[2-oxo-3-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-carbonyl)-1-pyridinyl]acetamide
CID 133068295
1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067103
1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070750
1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070882
1'-[2-[3-(hydroxymethyl)phenoxy]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067557

Frequently Asked Questions

What is the IUPAC name of 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The IUPAC name of 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) is 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The canonical SMILES for 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is Cc1ncncc1C(=O)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1.
What is the InChIKey of 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The InChIKey is WYCROYXQPBJZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-20-22(18-27-19-29-20)24(31)30-15-12-26(13-16-30)11-6-2-3-8-21-9-4-5-10-23(21)33-17-7-14-28-25(26)32/h4-5,9-10,18-19H,2-3,6-8,11-17H2,1H3,(H,28,32).
What are the key properties of 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one has a molecular weight of 450.58 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 110074759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).