1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

C36H33N3O5 — CID 14375699

About 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (PubChem CID 14375699) has the molecular formula C36H33N3O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 14375699
• Molecular Formula: C36H33N3O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.24
• IUPAC Name: 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]3[C@@H]2N3Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H33N3O5/c1-42-29-19-17-28(18-20-29)36(26-13-7-3-8-14-26,27-15-9-4-10-16-27)43-24-30-32-33(39(32)23-25-11-5-2-6-12-25)34(44-30)38-22-21-31(40)37-35(38)41/h2-22,30,32-34H,23-24H2,1H3,(H,37,40,41)/t30-,32-,33-,34-,39?/m1/s1
• InChIKey: GDOZQTYANWSDKC-ORGPSCQCSA-N
• XLogP: 4.70
• TPSA: 85.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (CID 14375699) is 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]3[C@@H]2N3Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?

The InChIKey is GDOZQTYANWSDKC-ORGPSCQCSA-N. The full InChI is InChI=1S/C36H33N3O5/c1-42-29-19-17-28(18-20-29)36(26-13-7-3-8-14-26,27-15-9-4-10-16-27)43-24-30-32-33(39(32)23-25-11-5-2-6-12-25)34(44-30)38-22-21-31(40)37-35(38)41/h2-22,30,32-34H,23-24H2,1H3,(H,37,40,41)/t30-,32-,33-,34-,39?/m1/s1.

What are the key properties of 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?

1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione has a molecular weight of 587.68 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 14375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).