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

C26H39N3O3 — CID 133067619

IUPAC1'-[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
SMILESCC1CCN(CC(=O)N2CCC3(CCCCCOc4ccccc4C(=O)NC3)CC2)CC1
InChIInChI=1S/C26H39N3O3/c1-21-9-14-28(15-10-21)19-24(30)29-16-12-26(13-17-29)11-5-2-6-18-32-23-8-4-3-7-22(23)25(31)27-20-26/h3-4,7-8,21H,2,5-6,9-20H2,1H3,(H,27,31)
InChIKeyCZFUAIIDSHWGHG-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.71
Rot. Bonds2

About 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

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 (PubChem CID 133067619) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[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
PubChem CID133067619
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name1'-[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
SMILESCC1CCN(CC(=O)N2CCC3(CCCCCOc4ccccc4C(=O)NC3)CC2)CC1
InChIInChI=1S/C26H39N3O3/c1-21-9-14-28(15-10-21)19-24(30)29-16-12-26(13-17-29)11-5-2-6-18-32-23-8-4-3-7-22(23)25(31)27-20-26/h3-4,7-8,21H,2,5-6,9-20H2,1H3,(H,27,31)
InChIKeyCZFUAIIDSHWGHG-UHFFFAOYSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(CC(=O)N2CCC3(CCCCCOc4ccccc4C(=O)NC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is CZFUAIIDSHWGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-21-9-14-28(15-10-21)19-24(30)29-16-12-26(13-17-29)11-5-2-6-18-32-23-8-4-3-7-22(23)25(31)27-20-26/h3-4,7-8,21H,2,5-6,9-20H2,1H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 441.62 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133067619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).