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

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

(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 25427638) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	25427638
Molecular Formula	C22H21N3O4
Molecular Weight	391.43 g/mol
Exact Mass	391.15
IUPAC Name	(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccncc5)C(=O)[C@@H]24)O3)cc1
InChI	InChI=1S/C22H21N3O4/c1-28-16-4-2-15(3-5-16)24-20(26)18-17-6-9-22(29-17)13-25(21(27)19(18)22)12-14-7-10-23-11-8-14/h2-11,17-19H,12-13H2,1H3,(H,24,26)/t17-,18-,19-,22-/m1/s1
InChIKey	JVBBGGROWIQFHM-JPAWQOSXSA-N
XLogP	2.01
TPSA	80.76 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
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,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 25427638) is (1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(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,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccncc5)C(=O)[C@@H]24)O3)cc1.

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

The InChIKey is JVBBGGROWIQFHM-JPAWQOSXSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-16-4-2-15(3-5-16)24-20(26)18-17-6-9-22(29-17)13-25(21(27)19(18)22)12-14-7-10-23-11-8-14/h2-11,17-19H,12-13H2,1H3,(H,24,26)/t17-,18-,19-,22-/m1/s1.

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

(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 25427638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).