3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C25H32ClN3O3 — CID 4095923

IUPAC3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC1CCCC(C)N1CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C25H32ClN3O3/c1-16-6-5-7-17(2)29(16)13-12-27-23(30)21-20-10-11-25(32-20)15-28(24(31)22(21)25)14-18-8-3-4-9-19(18)26/h3-4,8-11,16-17,20-22H,5-7,12-15H2,1-2H3,(H,27,30)
InChIKeyBGRSGIWVTLNASZ-UHFFFAOYSA-N
MW458.00 g/mol
LogP3.00
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4095923) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4095923
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC1CCCC(C)N1CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C25H32ClN3O3/c1-16-6-5-7-17(2)29(16)13-12-27-23(30)21-20-10-11-25(32-20)15-28(24(31)22(21)25)14-18-8-3-4-9-19(18)26/h3-4,8-11,16-17,20-22H,5-7,12-15H2,1-2H3,(H,27,30)
InChIKeyBGRSGIWVTLNASZ-UHFFFAOYSA-N
XLogP3.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 3244702
N-(3-methoxypropyl)-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3245502
3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248226
2-benzyl-N-cyclopropyl-6-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3236266
N-butyl-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3241940
3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 15996077
3-[(2-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 16003131
N,2-bis(2-chlorobenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 4248222
N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 22421981
3-[(2-Chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4050461
N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4050462

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4095923) is 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC1CCCC(C)N1CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is BGRSGIWVTLNASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-16-6-5-7-17(2)29(16)13-12-27-23(30)21-20-10-11-25(32-20)15-28(24(31)22(21)25)14-18-8-3-4-9-19(18)26/h3-4,8-11,16-17,20-22H,5-7,12-15H2,1-2H3,(H,27,30).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 458.00 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4095923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).