ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25087251) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25087251
Molecular Formula	C24H37N3O6S
Molecular Weight	495.64 g/mol
Exact Mass	495.24
IUPAC Name	ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(CCN1CCOCC1)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3
InChI	InChI=1S/C24H37N3O6S/c1-3-8-26(11-10-25-12-15-32-16-13-25)22(30)20-24-7-6-17(34-24)18(23(31)33-4-2)19(24)21(29)27(20)9-5-14-28/h3,17-20,28H,1,4-16H2,2H3/t17-,18+,19+,20?,24?/m1/s1
InChIKey	BDRKVXGGMYXIPN-YLIUUORRSA-N
XLogP	0.37
TPSA	99.62 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25087251) is ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCN1CCOCC1)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3.

What is the InChIKey of ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is BDRKVXGGMYXIPN-YLIUUORRSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-3-8-26(11-10-25-12-15-32-16-13-25)22(30)20-24-7-6-17(34-24)18(23(31)33-4-2)19(24)21(29)27(20)9-5-14-28/h3,17-20,28H,1,4-16H2,2H3/t17-,18+,19+,20?,24?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 0.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25087251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).