1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one

C25H34N4O3 — CID 133070351

IUPAC1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
SMILESCc1ccnn1CCC(=O)N1CCC2(CCCCCOc3ccccc3C(=O)NC2)CC1
InChIInChI=1S/C25H34N4O3/c1-20-9-14-27-29(20)15-10-23(30)28-16-12-25(13-17-28)11-5-2-6-18-32-22-8-4-3-7-21(22)24(31)26-19-25/h3-4,7-9,14H,2,5-6,10-13,15-19H2,1H3,(H,26,31)
InChIKeyIHRDWRWLOOOQHX-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.57
Rot. Bonds3

About 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one

1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one (PubChem CID 133070351) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one.

Molecular Properties

Compound Name1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
PubChem CID133070351
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
SMILESCc1ccnn1CCC(=O)N1CCC2(CCCCCOc3ccccc3C(=O)NC2)CC1
InChIInChI=1S/C25H34N4O3/c1-20-9-14-27-29(20)15-10-23(30)28-16-12-25(13-17-28)11-5-2-6-18-32-22-8-4-3-7-21(22)24(31)26-19-25/h3-4,7-9,14H,2,5-6,10-13,15-19H2,1H3,(H,26,31)
InChIKeyIHRDWRWLOOOQHX-UHFFFAOYSA-N
XLogP3.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one with MolForge

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Related Compounds

1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133068989
1'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133067619
N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 133067600
1'-[3-(benzimidazol-1-yl)propanoyl]-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133072362
1'-[3-(benzimidazol-1-yl)propanoyl]-15-chlorospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133072427
1'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133069426
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
1'-(3-methyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133069012
1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 110074856
1'-(2-methoxyacetyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133073150
1'-(3-cyclopentylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110074960
1'-(oxane-4-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133066338

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
The IUPAC name of 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one (CID 133070351) is 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one.
What is the SMILES notation for 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
The canonical SMILES for 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one is Cc1ccnn1CCC(=O)N1CCC2(CCCCCOc3ccccc3C(=O)NC2)CC1.
What is the InChIKey of 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
The InChIKey is IHRDWRWLOOOQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-20-9-14-27-29(20)15-10-23(30)28-16-12-25(13-17-28)11-5-2-6-18-32-22-8-4-3-7-21(22)24(31)26-19-25/h3-4,7-9,14H,2,5-6,10-13,15-19H2,1H3,(H,26,31).
What are the key properties of 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one has a molecular weight of 438.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one is sourced from PubChem (CID 133070351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).