(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 41009508) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	41009508
Molecular Formula	C23H22N4O4
Molecular Weight	418.45 g/mol
Exact Mass	418.16
IUPAC Name	(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccncc3)[C@@H]4C2=O)cc1
InChI	InChI=1S/C23H22N4O4/c1-14(28)26-16-2-4-17(5-3-16)27-13-23-9-6-18(31-23)19(20(23)22(27)30)21(29)25-12-15-7-10-24-11-8-15/h2-11,18-20H,12-13H2,1H3,(H,25,29)(H,26,28)/t18-,19+,20-,23-/m1/s1
InChIKey	HXLXNBAJNSOUBT-VLVHOKLOSA-N
XLogP	1.64
TPSA	100.63 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 41009508) is (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccncc3)[C@@H]4C2=O)cc1.

What is the InChIKey of (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is HXLXNBAJNSOUBT-VLVHOKLOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(28)26-16-2-4-17(5-3-16)27-13-23-9-6-18(31-23)19(20(23)22(27)30)21(29)25-12-15-7-10-24-11-8-15/h2-11,18-20H,12-13H2,1H3,(H,25,29)(H,26,28)/t18-,19+,20-,23-/m1/s1.

What are the key properties of (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 41009508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).