1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone

C48H41NO5 — CID 15868042

About 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone (PubChem CID 15868042) has the molecular formula C48H41NO5 and a molecular weight of 711.86 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone
• PubChem CID: 15868042
• Molecular Formula: C48H41NO5
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.30
• IUPAC Name: 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H41NO5/c1-52-38-22-18-34(19-23-38)48(33-11-4-3-5-12-33,35-20-24-39(53-2)25-21-35)54-30-36-28-37(50)29-49(36)45(51)27-32-17-26-44-42-15-7-10-31-9-6-14-41(46(31)42)43-16-8-13-40(32)47(43)44/h3-26,36-37,50H,27-30H2,1-2H3/t36-,37+/m0/s1
• InChIKey: DOBIWZSBXAPEMA-PQQNNWGCSA-N
• XLogP: 9.27
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone?

The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone (CID 15868042) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone.

What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone?

The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone?

The InChIKey is DOBIWZSBXAPEMA-PQQNNWGCSA-N. The full InChI is InChI=1S/C48H41NO5/c1-52-38-22-18-34(19-23-38)48(33-11-4-3-5-12-33,35-20-24-39(53-2)25-21-35)54-30-36-28-37(50)29-49(36)45(51)27-32-17-26-44-42-15-7-10-31-9-6-14-41(46(31)42)43-16-8-13-40(32)47(43)44/h3-26,36-37,50H,27-30H2,1-2H3/t36-,37+/m0/s1.

What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone?

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone has a molecular weight of 711.86 g/mol, XLogP of 9.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-perylen-3-ylethanone is sourced from PubChem (CID 15868042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).