(5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene

C31H33N3O2 — CID 100988975

About (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene

(5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene (PubChem CID 100988975) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene.

Molecular Properties

• Compound Name: (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
• PubChem CID: 100988975
• Molecular Formula: C31H33N3O2
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.26
• IUPAC Name: (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@]12C=CCCC2
• InChI: InChI=1S/C31H33N3O2/c1-35-31(26-17-8-3-9-18-26,27-19-10-4-11-20-27)28-21-14-24-33(28)34-29(25-15-6-2-7-16-25)32-36-30(34)22-12-5-13-23-30/h2-4,6-12,15-20,22,28H,5,13-14,21,23-24H2,1H3/t28-,30-/m0/s1
• InChIKey: RFAOWYARELQYBD-JDXGNMNLSA-N
• XLogP: 6.09
• TPSA: 37.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?

The IUPAC name of (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene (CID 100988975) is (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene.

What is the SMILES notation for (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?

The canonical SMILES for (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene is COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@]12C=CCCC2.

What is the InChIKey of (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?

The InChIKey is RFAOWYARELQYBD-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-35-31(26-17-8-3-9-18-26,27-19-10-4-11-20-27)28-21-14-24-33(28)34-29(25-15-6-2-7-16-25)32-36-30(34)22-12-5-13-23-30/h2-4,6-12,15-20,22,28H,5,13-14,21,23-24H2,1H3/t28-,30-/m0/s1.

What are the key properties of (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?

(5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene has a molecular weight of 479.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene is sourced from PubChem (CID 100988975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).