2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C22H23N3O5 — CID 651750

IUPAC2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC#CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O5/c1-4-11-25-18(20(27)24-12-13-5-7-14(29-3)8-6-13)22-10-9-15(30-22)16(19(26)23-2)17(22)21(25)28/h1,5-10,15-18H,11-12H2,2-3H3,(H,23,26)(H,24,27)
InChIKeyBPWKNGFHWPRFQU-UHFFFAOYSA-N
MW409.44 g/mol
LogP-0.16
Rot. Bonds6

About 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 651750) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID651750
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC#CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O5/c1-4-11-25-18(20(27)24-12-13-5-7-14(29-3)8-6-13)22-10-9-15(30-22)16(19(26)23-2)17(22)21(25)28/h1,5-10,15-18H,11-12H2,2-3H3,(H,23,26)(H,24,27)
InChIKeyBPWKNGFHWPRFQU-UHFFFAOYSA-N
XLogP-0.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 651750) is 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C#CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is BPWKNGFHWPRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-11-25-18(20(27)24-12-13-5-7-14(29-3)8-6-13)22-10-9-15(30-22)16(19(26)23-2)17(22)21(25)28/h1,5-10,15-18H,11-12H2,2-3H3,(H,23,26)(H,24,27).
What are the key properties of 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 409.44 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-3-prop-2-ynyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 651750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).