(3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole

C28H28N3OP — CID 177464451

About (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole

(3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (PubChem CID 177464451) has the molecular formula C28H28N3OP and a molecular weight of 453.53 g/mol. Its IUPAC name is (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.

Molecular Properties

• Compound Name: (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
• PubChem CID: 177464451
• Molecular Formula: C28H28N3OP
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.20
• IUPAC Name: (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
• SMILES: c1ccc(CCc2ccc3cccc(OP4N(c5ccccc5)C[C@@H]5CCCN54)c3n2)cc1
• InChI: InChI=1S/C28H28N3OP/c1-3-9-22(10-4-1)16-18-24-19-17-23-11-7-15-27(28(23)29-24)32-33-30-20-8-14-26(30)21-31(33)25-12-5-2-6-13-25/h1-7,9-13,15,17,19,26H,8,14,16,18,20-21H2/t26-,33?/m0/s1
• InChIKey: HHJPRKACBJOZNJ-AYTRYJACSA-N
• XLogP: 6.61
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?

The IUPAC name of (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (CID 177464451) is (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.

What is the SMILES notation for (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?

The canonical SMILES for (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is c1ccc(CCc2ccc3cccc(OP4N(c5ccccc5)C[C@@H]5CCCN54)c3n2)cc1.

What is the InChIKey of (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?

The InChIKey is HHJPRKACBJOZNJ-AYTRYJACSA-N. The full InChI is InChI=1S/C28H28N3OP/c1-3-9-22(10-4-1)16-18-24-19-17-23-11-7-15-27(28(23)29-24)32-33-30-20-8-14-26(30)21-31(33)25-12-5-2-6-13-25/h1-7,9-13,15,17,19,26H,8,14,16,18,20-21H2/t26-,33?/m0/s1.

What are the key properties of (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?

(3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole has a molecular weight of 453.53 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is sourced from PubChem (CID 177464451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).