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

C24H31N3O4 — CID 133069735

IUPAC5-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
SMILESCc1ocnc1C(=O)N1CCCC2(CCCCc3ccccc3OCCN(C)C2=O)C1
InChIInChI=1S/C24H31N3O4/c1-18-21(25-17-31-18)22(28)27-13-7-12-24(16-27)11-6-5-9-19-8-3-4-10-20(19)30-15-14-26(2)23(24)29/h3-4,8,10,17H,5-7,9,11-16H2,1-2H3
InChIKeyRNBNZBKCTIDXPL-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.47
Rot. Bonds1

About 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

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 (PubChem CID 133069735) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID133069735
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name5-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
SMILESCc1ocnc1C(=O)N1CCCC2(CCCCc3ccccc3OCCN(C)C2=O)C1
InChIInChI=1S/C24H31N3O4/c1-18-21(25-17-31-18)22(28)27-13-7-12-24(16-27)11-6-5-9-19-8-3-4-10-20(19)30-15-14-26(2)23(24)29/h3-4,8,10,17H,5-7,9,11-16H2,1-2H3
InChIKeyRNBNZBKCTIDXPL-UHFFFAOYSA-N
XLogP3.47
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.47
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'-[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
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'-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133067840
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
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
5-methyl-4'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133066018
1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074488
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
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'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069247
5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ocnc1C(=O)N1CCCC2(CCCCc3ccccc3OCCN(C)C2=O)C1.
What is the InChIKey of 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?
The InChIKey is RNBNZBKCTIDXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-18-21(25-17-31-18)22(28)27-13-7-12-24(16-27)11-6-5-9-19-8-3-4-10-20(19)30-15-14-26(2)23(24)29/h3-4,8,10,17H,5-7,9,11-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 425.53 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133069735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).