1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C28H38N2O4 — CID 110074888

IUPAC1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCOc1ccc(OC)c(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)c1
InChIInChI=1S/C28H38N2O4/c1-29-18-19-34-26-10-5-4-8-22(26)9-6-7-13-28(27(29)31)14-16-30(17-15-28)21-23-20-24(32-2)11-12-25(23)33-3/h4-5,8,10-12,20H,6-7,9,13-19,21H2,1-3H3
InChIKeyHNLILNJRFZFPAG-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.55
Rot. Bonds4

About 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110074888) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID110074888
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCOc1ccc(OC)c(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)c1
InChIInChI=1S/C28H38N2O4/c1-29-18-19-34-26-10-5-4-8-22(26)9-6-7-13-28(27(29)31)14-16-30(17-15-28)21-23-20-24(32-2)11-12-25(23)33-3/h4-5,8,10-12,20H,6-7,9,13-19,21H2,1-3H3
InChIKeyHNLILNJRFZFPAG-UHFFFAOYSA-N
XLogP4.55
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-[(4-chlorophenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065603
1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074897
1'-[(2,3-dimethoxyphenyl)methyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110063019
5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133073651
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
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
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
(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072167
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'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133065892
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

Frequently Asked Questions

What is the IUPAC name of 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110074888) is 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is COc1ccc(OC)c(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)c1.
What is the InChIKey of 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is HNLILNJRFZFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-29-18-19-34-26-10-5-4-8-22(26)9-6-7-13-28(27(29)31)14-16-30(17-15-28)21-23-20-24(32-2)11-12-25(23)33-3/h4-5,8,10-12,20H,6-7,9,13-19,21H2,1-3H3.
What are the key properties of 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 466.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110074888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).