5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C29H40N4O4 — CID 133070714

IUPAC5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCN1CCOc2ccccc2CCCCCC2(CCN(C(=O)c3cc(C4CCNCC4)no3)CC2)C1=O
InChIInChI=1S/C29H40N4O4/c1-32-19-20-36-25-9-5-4-8-23(25)7-3-2-6-12-29(28(32)35)13-17-33(18-14-29)27(34)26-21-24(31-37-26)22-10-15-30-16-11-22/h4-5,8-9,21-22,30H,2-3,6-7,10-20H2,1H3
InChIKeyCVTMZMDLTMBJGR-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.02
Rot. Bonds2

About 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 133070714) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID133070714
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCN1CCOc2ccccc2CCCCCC2(CCN(C(=O)c3cc(C4CCNCC4)no3)CC2)C1=O
InChIInChI=1S/C29H40N4O4/c1-32-19-20-36-25-9-5-4-8-23(25)7-3-2-6-12-29(28(32)35)13-17-33(18-14-29)27(34)26-21-24(31-37-26)22-10-15-30-16-11-22/h4-5,8-9,21-22,30H,2-3,6-7,10-20H2,1H3
InChIKeyCVTMZMDLTMBJGR-UHFFFAOYSA-N
XLogP4.02
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

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
1'-[5-(2-chlorophenyl)-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 133071137
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-(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-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
1'-[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066870
1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066755
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'-[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
1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066883
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'-[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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 133070714) is 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)c3cc(C4CCNCC4)no3)CC2)C1=O.
What is the InChIKey of 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is CVTMZMDLTMBJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-32-19-20-36-25-9-5-4-8-23(25)7-3-2-6-12-29(28(32)35)13-17-33(18-14-29)27(34)26-21-24(31-37-26)22-10-15-30-16-11-22/h4-5,8-9,21-22,30H,2-3,6-7,10-20H2,1H3.
What are the key properties of 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 508.66 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133070714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).