(5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H33N3O5 — CID 23840338

About (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840338) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840338
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@@]12CCC3(O1)C(C(=O)Nc1ccc4ccccc4c1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)NC
• InChI: InChI=1S/C31H33N3O5/c1-3-30-15-16-31(39-30)25(24(30)27(36)32-2)29(38)34(23(18-35)20-10-5-4-6-11-20)26(31)28(37)33-22-14-13-19-9-7-8-12-21(19)17-22/h4-14,17,23-26,35H,3,15-16,18H2,1-2H3,(H,32,36)(H,33,37)/t23-,24-,25+,26?,30+,31?/m1/s1
• InChIKey: PXUJJNKMZGGPQC-JPLWJEISSA-N
• XLogP: 3.41
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840338) is (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@]12CCC3(O1)C(C(=O)Nc1ccc4ccccc4c1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)NC.

What is the InChIKey of (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is PXUJJNKMZGGPQC-JPLWJEISSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-3-30-15-16-31(39-30)25(24(30)27(36)32-2)29(38)34(23(18-35)20-10-5-4-6-11-20)26(31)28(37)33-22-14-13-19-9-7-8-12-21(19)17-22/h4-14,17,23-26,35H,3,15-16,18H2,1-2H3,(H,32,36)(H,33,37)/t23-,24-,25+,26?,30+,31?/m1/s1.

What are the key properties of (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).