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

C27H38N4O3 — CID 133069516

IUPAC1'-[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
SMILESCC(C)Cc1cc(C(=O)N2CCCC3(CCCCc4ccccc4OCCNC3=O)C2)n(C)n1
InChIInChI=1S/C27H38N4O3/c1-20(2)17-22-18-23(30(3)29-22)25(32)31-15-8-13-27(19-31)12-7-6-10-21-9-4-5-11-24(21)34-16-14-28-26(27)33/h4-5,9,11,18,20H,6-8,10,12-17,19H2,1-3H3,(H,28,33)
InChIKeyQSOAEKALTNDKPT-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.76
Rot. Bonds3

About 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

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 (PubChem CID 133069516) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[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
PubChem CID133069516
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name1'-[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
SMILESCC(C)Cc1cc(C(=O)N2CCCC3(CCCCc4ccccc4OCCNC3=O)C2)n(C)n1
InChIInChI=1S/C27H38N4O3/c1-20(2)17-22-18-23(30(3)29-22)25(32)31-15-8-13-27(19-31)12-7-6-10-21-9-4-5-11-24(21)34-16-14-28-26(27)33/h4-5,9,11,18,20H,6-8,10,12-17,19H2,1-3H3,(H,28,33)
InChIKeyQSOAEKALTNDKPT-UHFFFAOYSA-N
XLogP3.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069247
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'-[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
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'-(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'-(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'-(5-methyl-1,3-oxazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069735
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
4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070335
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
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'-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1cc(C(=O)N2CCCC3(CCCCc4ccccc4OCCNC3=O)C2)n(C)n1.
What is the InChIKey of 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?
The InChIKey is QSOAEKALTNDKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-20(2)17-22-18-23(30(3)29-22)25(32)31-15-8-13-27(19-31)12-7-6-10-21-9-4-5-11-24(21)34-16-14-28-26(27)33/h4-5,9,11,18,20H,6-8,10,12-17,19H2,1-3H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 466.63 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133069516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).