(1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione

C32H27NO3 — CID 164683006

IUPAC(1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccc3ccccc3c2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C32H27NO3/c1-2-31(27-15-7-4-8-16-27)22-36-29(26-18-17-24-13-9-10-14-25(24)19-26)32(31)21-33(30(35)28(32)34)20-23-11-5-3-6-12-23/h2-19,29H,1,20-22H2/t29-,31+,32-/m1/s1
InChIKeyDZROGHHMSJTRSI-YZRKUJAWSA-N
MW473.57 g/mol
LogP5.63
Rot. Bonds5

About (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione

(1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione (PubChem CID 164683006) has the molecular formula C32H27NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione.

Molecular Properties

Compound Name(1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione
PubChem CID164683006
Molecular FormulaC32H27NO3
Molecular Weight473.57 g/mol
Exact Mass473.20
IUPAC Name(1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccc3ccccc3c2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C32H27NO3/c1-2-31(27-15-7-4-8-16-27)22-36-29(26-18-17-24-13-9-10-14-25(24)19-26)32(31)21-33(30(35)28(32)34)20-23-11-5-3-6-12-23/h2-19,29H,1,20-22H2/t29-,31+,32-/m1/s1
InChIKeyDZROGHHMSJTRSI-YZRKUJAWSA-N
XLogP5.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione?
The IUPAC name of (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione (CID 164683006) is (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione.
What is the SMILES notation for (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione?
The canonical SMILES for (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione is C=C[C@@]1(c2ccccc2)CO[C@H](c2ccc3ccccc3c2)[C@]12CN(Cc1ccccc1)C(=O)C2=O.
What is the InChIKey of (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione?
The InChIKey is DZROGHHMSJTRSI-YZRKUJAWSA-N. The full InChI is InChI=1S/C32H27NO3/c1-2-31(27-15-7-4-8-16-27)22-36-29(26-18-17-24-13-9-10-14-25(24)19-26)32(31)21-33(30(35)28(32)34)20-23-11-5-3-6-12-23/h2-19,29H,1,20-22H2/t29-,31+,32-/m1/s1.
What are the key properties of (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione?
(1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione has a molecular weight of 473.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione is sourced from PubChem (CID 164683006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).