(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

C27H36N2O3 — CID 133072940

IUPAC(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
SMILESCOc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1
InChIInChI=1S/C27H36N2O3/c1-21-26(30)28-20-27(14-6-5-8-23-7-3-4-9-25(23)32-21)15-17-29(18-16-27)19-22-10-12-24(31-2)13-11-22/h3-4,7,9-13,21H,5-6,8,14-20H2,1-2H3,(H,28,30)/t21-/m1/s1
InChIKeyJLLZOKKVTKSRSA-OAQYLSRUSA-N
MW436.60 g/mol
LogP4.59
Rot. Bonds3

About (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

(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 (PubChem CID 133072940) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133072940
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(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
SMILESCOc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1
InChIInChI=1S/C27H36N2O3/c1-21-26(30)28-20-27(14-6-5-8-23-7-3-4-9-25(23)32-21)15-17-29(18-16-27)19-22-10-12-24(31-2)13-11-22/h3-4,7,9-13,21H,5-6,8,14-20H2,1-2H3,(H,28,30)/t21-/m1/s1
InChIKeyJLLZOKKVTKSRSA-OAQYLSRUSA-N
XLogP4.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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'-[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)-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)-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
2-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067226
(4-methoxyphenyl)-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067237

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1.
What is the InChIKey of (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?
The InChIKey is JLLZOKKVTKSRSA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-21-26(30)28-20-27(14-6-5-8-23-7-3-4-9-25(23)32-21)15-17-29(18-16-27)19-22-10-12-24(31-2)13-11-22/h3-4,7,9-13,21H,5-6,8,14-20H2,1-2H3,(H,28,30)/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.60 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133072940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).