(5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

C26H31NO3 — CID 118877236

IUPAC(5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCOC(Cc1ccccc1)[C@H]1CCc2cc([C@@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C26H31NO3/c1-29-24(13-18-5-3-2-4-6-18)22-10-9-19-14-21(8-7-20(19)15-22)23-11-12-26(16-23)17-30-25(28)27-26/h2-8,14,22-24H,9-13,15-17H2,1H3,(H,27,28)/t22-,23+,24?,26+/m0/s1
InChIKeyVWDOWJVNMBBVHA-IGZOEUNSSA-N
MW405.54 g/mol
LogP4.80
Rot. Bonds5

About (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

(5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 118877236) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID118877236
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCOC(Cc1ccccc1)[C@H]1CCc2cc([C@@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C26H31NO3/c1-29-24(13-18-5-3-2-4-6-18)22-10-9-19-14-21(8-7-20(19)15-22)23-11-12-26(16-23)17-30-25(28)27-26/h2-8,14,22-24H,9-13,15-17H2,1H3,(H,27,28)/t22-,23+,24?,26+/m0/s1
InChIKeyVWDOWJVNMBBVHA-IGZOEUNSSA-N
XLogP4.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 118877236) is (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is COC(Cc1ccccc1)[C@H]1CCc2cc([C@@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1.
What is the InChIKey of (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is VWDOWJVNMBBVHA-IGZOEUNSSA-N. The full InChI is InChI=1S/C26H31NO3/c1-29-24(13-18-5-3-2-4-6-18)22-10-9-19-14-21(8-7-20(19)15-22)23-11-12-26(16-23)17-30-25(28)27-26/h2-8,14,22-24H,9-13,15-17H2,1H3,(H,27,28)/t22-,23+,24?,26+/m0/s1.
What are the key properties of (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
(5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 405.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-8-[(6S)-6-(1-methoxy-2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 118877236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).