5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

C24H23N3O3 — CID 23730964

IUPAC5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCC#CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
InChIInChI=1S/C24H23N3O3/c1-5-9-19(28)21-15(2)25-23-22-17(18(14-27(21)23)24(29)26(3)4)12-13-20(30-22)16-10-7-6-8-11-16/h6-8,10-11,14,20H,12-13H2,1-4H3
InChIKeyDWRHTOHMXSRYOO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.62
Rot. Bonds3

About 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 23730964) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID23730964
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCC#CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
InChIInChI=1S/C24H23N3O3/c1-5-9-19(28)21-15(2)25-23-22-17(18(14-27(21)23)24(29)26(3)4)12-13-20(30-22)16-10-7-6-8-11-16/h6-8,10-11,14,20H,12-13H2,1-4H3
InChIKeyDWRHTOHMXSRYOO-UHFFFAOYSA-N
XLogP3.62
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The IUPAC name of 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 23730964) is 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.
What is the SMILES notation for 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The canonical SMILES for 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is CC#CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3.
What is the InChIKey of 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is DWRHTOHMXSRYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-5-9-19(28)21-15(2)25-23-22-17(18(14-27(21)23)24(29)26(3)4)12-13-20(30-22)16-10-7-6-8-11-16/h6-8,10-11,14,20H,12-13H2,1-4H3.
What are the key properties of 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynoyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is sourced from PubChem (CID 23730964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).