1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione

C37H45ClN3O5P — CID 142718199

IUPAC1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione
SMILESCCCCCCN(C)P(=O)(Cl)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](N2C=C(C)C(=O)CC2=O)O1
InChIInChI=1S/C37H45ClN3O5P/c1-4-5-6-16-23-39(3)47(38,44)45-28-33-26-40(27-36(46-33)41-25-29(2)34(42)24-35(41)43)37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-15,17-22,25,33,36H,4-6,16,23-24,26-28H2,1-3H3/t33-,36+,47?/m0/s1
InChIKeyIAMQRFJPUQYXHD-CNQJSFQLSA-N
MW678.21 g/mol
LogP7.59
Rot. Bonds14

About 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione

1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione (PubChem CID 142718199) has the molecular formula C37H45ClN3O5P and a molecular weight of 678.21 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione
PubChem CID142718199
Molecular FormulaC37H45ClN3O5P
Molecular Weight678.21 g/mol
Exact Mass677.28
IUPAC Name1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione
SMILESCCCCCCN(C)P(=O)(Cl)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](N2C=C(C)C(=O)CC2=O)O1
InChIInChI=1S/C37H45ClN3O5P/c1-4-5-6-16-23-39(3)47(38,44)45-28-33-26-40(27-36(46-33)41-25-29(2)34(42)24-35(41)43)37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-15,17-22,25,33,36H,4-6,16,23-24,26-28H2,1-3H3/t33-,36+,47?/m0/s1
InChIKeyIAMQRFJPUQYXHD-CNQJSFQLSA-N
XLogP7.59
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.21
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione?
The IUPAC name of 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione (CID 142718199) is 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione?
The canonical SMILES for 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione is CCCCCCN(C)P(=O)(Cl)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](N2C=C(C)C(=O)CC2=O)O1.
What is the InChIKey of 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione?
The InChIKey is IAMQRFJPUQYXHD-CNQJSFQLSA-N. The full InChI is InChI=1S/C37H45ClN3O5P/c1-4-5-6-16-23-39(3)47(38,44)45-28-33-26-40(27-36(46-33)41-25-29(2)34(42)24-35(41)43)37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-15,17-22,25,33,36H,4-6,16,23-24,26-28H2,1-3H3/t33-,36+,47?/m0/s1.
What are the key properties of 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione?
1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione has a molecular weight of 678.21 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione is sourced from PubChem (CID 142718199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).