5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C29H42N4O4 — CID 133066007

IUPAC5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCC(C)c1noc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)n1
InChIInChI=1S/C29H42N4O4/c1-21(2)27-30-25(37-31-27)12-13-26(34)32-17-15-29(16-18-32)14-8-7-10-23-9-5-6-11-24(23)36-20-19-33(22(3)4)28(29)35/h5-6,9,11,21-22H,7-8,10,12-20H2,1-4H3
InChIKeyWUBSRTMNRFVSKA-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.78
Rot. Bonds5

About 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133066007) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID133066007
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Name5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCC(C)c1noc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)n1
InChIInChI=1S/C29H42N4O4/c1-21(2)27-30-25(37-31-27)12-13-26(34)32-17-15-29(16-18-32)14-8-7-10-23-9-5-6-11-24(23)36-20-19-33(22(3)4)28(29)35/h5-6,9,11,21-22H,7-8,10,12-20H2,1-4H3
InChIKeyWUBSRTMNRFVSKA-UHFFFAOYSA-N
XLogP4.78
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-(3-cyclobutylpropanoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066310
5-methyl-1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062924
1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133072703
1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062926
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
(9R,10S)-9,10-dihydroxy-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065368
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
1'-[3-(1,3-benzothiazol-2-yl)propanoyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066913
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
1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066920
1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071178

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133066007) is 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CC(C)c1noc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)n1.
What is the InChIKey of 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is WUBSRTMNRFVSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-21(2)27-30-25(37-31-27)12-13-26(34)32-17-15-29(16-18-32)14-8-7-10-23-9-5-6-11-24(23)36-20-19-33(22(3)4)28(29)35/h5-6,9,11,21-22H,7-8,10,12-20H2,1-4H3.
What are the key properties of 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 510.68 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133066007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).