(5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 86809850) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	86809850
Molecular Formula	C22H22N2O4S
Molecular Weight	410.50 g/mol
Exact Mass	410.13
IUPAC Name	(5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	COc1ccc(CNC(=O)C2[C@@H]3C=CC4(CN(Cc5cccs5)C(=O)[C@H]24)O3)cc1
InChI	InChI=1S/C22H22N2O4S/c1-27-15-6-4-14(5-7-15)11-23-20(25)18-17-8-9-22(28-17)13-24(21(26)19(18)22)12-16-3-2-10-29-16/h2-10,17-19H,11-13H2,1H3,(H,23,25)/t17-,18?,19-,22?/m0/s1
InChIKey	LYKQJNPSKUFVHA-DMONPFRGSA-N
XLogP	2.36
TPSA	67.87 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	2.36
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 (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 86809850) is (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(CNC(=O)C2[C@@H]3C=CC4(CN(Cc5cccs5)C(=O)[C@H]24)O3)cc1.

What is the InChIKey of (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is LYKQJNPSKUFVHA-DMONPFRGSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-15-6-4-14(5-7-15)11-23-20(25)18-17-8-9-22(28-17)13-24(21(26)19(18)22)12-16-3-2-10-29-16/h2-10,17-19H,11-13H2,1H3,(H,23,25)/t17-,18?,19-,22?/m0/s1.

What are the key properties of (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 86809850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).