8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide

C28H34N2O7 — CID 21363745

IUPAC8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide
SMILESCOc1cc(C(=O)C(=O)C2CC3CCCC(C(=O)NCCOCc4ccccc4)N32)cc(OC)c1OC
InChIInChI=1S/C28H34N2O7/c1-34-23-14-19(15-24(35-2)27(23)36-3)25(31)26(32)22-16-20-10-7-11-21(30(20)22)28(33)29-12-13-37-17-18-8-5-4-6-9-18/h4-6,8-9,14-15,20-22H,7,10-13,16-17H2,1-3H3,(H,29,33)
InChIKeySTVJKWRYBGSQLY-UHFFFAOYSA-N
MW510.59 g/mol
LogP2.79
Rot. Bonds12

About 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide

8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide (PubChem CID 21363745) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide.

Molecular Properties

Compound Name8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide
PubChem CID21363745
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide
SMILESCOc1cc(C(=O)C(=O)C2CC3CCCC(C(=O)NCCOCc4ccccc4)N32)cc(OC)c1OC
InChIInChI=1S/C28H34N2O7/c1-34-23-14-19(15-24(35-2)27(23)36-3)25(31)26(32)22-16-20-10-7-11-21(30(20)22)28(33)29-12-13-37-17-18-8-5-4-6-9-18/h4-6,8-9,14-15,20-22H,7,10-13,16-17H2,1-3H3,(H,29,33)
InChIKeySTVJKWRYBGSQLY-UHFFFAOYSA-N
XLogP2.79
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85081611
2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 144808951
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 55584698
(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21027758
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 164629153
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
3-chloro-4-methoxy-N-(2-phenylmethoxyethyl)benzamide
CID 100552706

Frequently Asked Questions

What is the IUPAC name of 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide?
The IUPAC name of 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide (CID 21363745) is 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide.
What is the SMILES notation for 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide?
The canonical SMILES for 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide is COc1cc(C(=O)C(=O)C2CC3CCCC(C(=O)NCCOCc4ccccc4)N32)cc(OC)c1OC.
What is the InChIKey of 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide?
The InChIKey is STVJKWRYBGSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-34-23-14-19(15-24(35-2)27(23)36-3)25(31)26(32)22-16-20-10-7-11-21(30(20)22)28(33)29-12-13-37-17-18-8-5-4-6-9-18/h4-6,8-9,14-15,20-22H,7,10-13,16-17H2,1-3H3,(H,29,33).
What are the key properties of 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide?
8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 2.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide is sourced from PubChem (CID 21363745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).