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

C28H40N4O3 — CID 133069717

IUPAC5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCC(C)c1nccn1CCC(=O)N1CCCC2(CCCCc3ccccc3OCCN(C)C2=O)C1
InChIInChI=1S/C28H40N4O3/c1-22(2)26-29-15-18-31(26)17-12-25(33)32-16-8-14-28(21-32)13-7-6-10-23-9-4-5-11-24(23)35-20-19-30(3)27(28)34/h4-5,9,11,15,18,22H,6-8,10,12-14,16-17,19-21H2,1-3H3
InChIKeyOJTGDUGKQBKDJZ-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.27
Rot. Bonds4

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

5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (PubChem CID 133069717) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.

Molecular Properties

Compound Name5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
PubChem CID133069717
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCC(C)c1nccn1CCC(=O)N1CCCC2(CCCCc3ccccc3OCCN(C)C2=O)C1
InChIInChI=1S/C28H40N4O3/c1-22(2)26-29-15-18-31(26)17-12-25(33)32-16-8-14-28(21-32)13-7-6-10-23-9-4-5-11-24(23)35-20-19-30(3)27(28)34/h4-5,9,11,15,18,22H,6-8,10,12-14,16-17,19-21H2,1-3H3
InChIKeyOJTGDUGKQBKDJZ-UHFFFAOYSA-N
XLogP4.27
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1'-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 110062821
1'-[2-(2-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133067679
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
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
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
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'-[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-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
(9R,10S)-9,10-dihydroxy-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065392
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The IUPAC name of 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (CID 133069717) is 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]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 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The canonical SMILES for 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is CC(C)c1nccn1CCC(=O)N1CCCC2(CCCCc3ccccc3OCCN(C)C2=O)C1.
What is the InChIKey of 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The InChIKey is OJTGDUGKQBKDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-22(2)26-29-15-18-31(26)17-12-25(33)32-16-8-14-28(21-32)13-7-6-10-23-9-4-5-11-24(23)35-20-19-30(3)27(28)34/h4-5,9,11,15,18,22H,6-8,10,12-14,16-17,19-21H2,1-3H3.
What are the key properties of 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one has a molecular weight of 480.65 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is sourced from PubChem (CID 133069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).