N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C21H26N2O4 — CID 3245502

IUPACN-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2
InChIInChI=1S/C21H26N2O4/c1-14-4-6-15(7-5-14)12-23-13-21-9-8-16(27-21)17(18(21)20(23)25)19(24)22-10-3-11-26-2/h4-9,16-18H,3,10-13H2,1-2H3,(H,22,24)
InChIKeySCXSSLUALBINTR-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.43
Rot. Bonds7

About N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 3245502) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID3245502
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2
InChIInChI=1S/C21H26N2O4/c1-14-4-6-15(7-5-14)12-23-13-21-9-8-16(27-21)17(18(21)20(23)25)19(24)22-10-3-11-26-2/h4-9,16-18H,3,10-13H2,1-2H3,(H,22,24)
InChIKeySCXSSLUALBINTR-UHFFFAOYSA-N
XLogP1.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 3245502) is N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2.
What is the InChIKey of N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is SCXSSLUALBINTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-4-6-15(7-5-14)12-23-13-21-9-8-16(27-21)17(18(21)20(23)25)19(24)22-10-3-11-26-2/h4-9,16-18H,3,10-13H2,1-2H3,(H,22,24).
What are the key properties of N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 3245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).