(3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C28H38N2O3 — CID 133072960

IUPAC(3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCCOc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-3-32-25-13-11-23(12-14-25)20-30-18-16-28(17-19-30)15-7-6-9-24-8-4-5-10-26(24)33-22(2)27(31)29-21-28/h4-5,8,10-14,22H,3,6-7,9,15-21H2,1-2H3,(H,29,31)/t22-/m1/s1
InChIKeyHAETYZIROCUAFN-JOCHJYFZSA-N
MW450.62 g/mol
LogP4.98
Rot. Bonds4

About (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133072960) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID133072960
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCCOc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-3-32-25-13-11-23(12-14-25)20-30-18-16-28(17-19-30)15-7-6-9-24-8-4-5-10-26(24)33-22(2)27(31)29-21-28/h4-5,8,10-14,22H,3,6-7,9,15-21H2,1-2H3,(H,29,31)/t22-/m1/s1
InChIKeyHAETYZIROCUAFN-JOCHJYFZSA-N
XLogP4.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one with MolForge

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Related Compounds

(3R)-1'-[(4-methoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133072940
(3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110074937
(3R)-3-methyl-1'-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073530
(3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073392
(3R)-3-methyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064870
(3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064867
(3R)-1'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071127
(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064869
(3R)-3-methyl-1'-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133072632
(3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071289
(4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067851
5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064772

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133072960) is (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is CCOc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1.
What is the InChIKey of (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is HAETYZIROCUAFN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-3-32-25-13-11-23(12-14-25)20-30-18-16-28(17-19-30)15-7-6-9-24-8-4-5-10-26(24)33-22(2)27(31)29-21-28/h4-5,8,10-14,22H,3,6-7,9,15-21H2,1-2H3,(H,29,31)/t22-/m1/s1.
What are the key properties of (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 450.62 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133072960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).