ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838350) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23838350
Molecular Formula	C30H36N2O6
Molecular Weight	520.63 g/mol
Exact Mass	520.26
IUPAC Name	ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)c1ccc2ccccc2c1
InChI	InChI=1S/C30H36N2O6/c1-4-16-31(22-13-12-20-10-7-8-11-21(20)19-22)27(35)25-30-15-14-29(5-2,38-30)24(28(36)37-6-3)23(30)26(34)32(25)17-9-18-33/h4,7-8,10-13,19,23-25,33H,1,5-6,9,14-18H2,2-3H3/t23-,24-,25?,29+,30?/m0/s1
InChIKey	DYWYYIUBAXQALY-JHEDDYHUSA-N
XLogP	3.46
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838350) is ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)c1ccc2ccccc2c1.

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

The InChIKey is DYWYYIUBAXQALY-JHEDDYHUSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-4-16-31(22-13-12-20-10-7-8-11-21(20)19-22)27(35)25-30-15-14-29(5-2,38-30)24(28(36)37-6-3)23(30)26(34)32(25)17-9-18-33/h4,7-8,10-13,19,23-25,33H,1,5-6,9,14-18H2,2-3H3/t23-,24-,25?,29+,30?/m0/s1.

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

ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).