ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H36N2O6 — CID 23751829

About ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751829) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23751829
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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(C)OC12CC3C)c1ccc2ccccc2c1
• InChI: InChI=1S/C30H36N2O6/c1-5-14-31(22-13-12-20-10-7-8-11-21(20)17-22)27(35)25-30-18-19(3)29(4,38-30)24(28(36)37-6-2)23(30)26(34)32(25)15-9-16-33/h5,7-8,10-13,17,19,23-25,33H,1,6,9,14-16,18H2,2-4H3/t19?,23-,24+,25?,29-,30?/m0/s1
• InChIKey: BJMSCHZWDGOQOC-LBZAJBABSA-N
• XLogP: 3.32
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751829) is ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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(C)OC12CC3C)c1ccc2ccccc2c1.

What is the InChIKey of ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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 BJMSCHZWDGOQOC-LBZAJBABSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-5-14-31(22-13-12-20-10-7-8-11-21(20)17-22)27(35)25-30-18-19(3)29(4,38-30)24(28(36)37-6-2)23(30)26(34)32(25)15-9-16-33/h5,7-8,10-13,17,19,23-25,33H,1,6,9,14-16,18H2,2-4H3/t19?,23-,24+,25?,29-,30?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-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 23751829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).