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

C30H42N2O4 — CID 110063019

IUPAC1'-[(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
SMILESCOc1cccc(CN2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)c1OC
InChIInChI=1S/C30H42N2O4/c1-23(2)32-20-21-36-26-13-6-5-10-24(26)11-7-8-15-30(29(32)33)16-18-31(19-17-30)22-25-12-9-14-27(34-3)28(25)35-4/h5-6,9-10,12-14,23H,7-8,11,15-22H2,1-4H3
InChIKeyJWOMJFDEFUVPCR-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.33
Rot. Bonds5

About 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

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 (PubChem CID 110063019) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[(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
PubChem CID110063019
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name1'-[(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
SMILESCOc1cccc(CN2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)c1OC
InChIInChI=1S/C30H42N2O4/c1-23(2)32-20-21-36-26-13-6-5-10-24(26)11-7-8-15-30(29(32)33)16-18-31(19-17-30)22-25-12-9-14-27(34-3)28(25)35-4/h5-6,9-10,12-14,23H,7-8,11,15-22H2,1-4H3
InChIKeyJWOMJFDEFUVPCR-UHFFFAOYSA-N
XLogP5.33
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
1'-(3-cyclobutylpropanoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066310
1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067326
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'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133072703
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'-(2,5-dimethylthiophene-3-carbonyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133072376
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
5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066007
3-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 74247346
1'-acetylspiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067163
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN2CCC3(CCCCc4ccccc4OCCN(C(C)C)C3=O)CC2)c1OC.
What is the InChIKey of 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?
The InChIKey is JWOMJFDEFUVPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-23(2)32-20-21-36-26-13-6-5-10-24(26)11-7-8-15-30(29(32)33)16-18-31(19-17-30)22-25-12-9-14-27(34-3)28(25)35-4/h5-6,9-10,12-14,23H,7-8,11,15-22H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 494.68 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110063019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).