propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C35H31NO5 — CID 139086804

IUPACpropan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCC(C)OC(=O)C1=C(OC(=O)c2ccccc2)C[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C35H31NO5/c1-24(2)40-35(39)31-30(41-34(38)28-21-13-6-14-22-28)23-29(25-15-7-3-8-16-25)36(32(31)26-17-9-4-10-18-26)33(37)27-19-11-5-12-20-27/h3-22,24,29,32H,23H2,1-2H3/t29-,32-/m1/s1
InChIKeyOTXNKZKUCHNOOL-QLWXXVCSSA-N
MW545.64 g/mol
LogP7.08
Rot. Bonds7

About propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 139086804) has the molecular formula C35H31NO5 and a molecular weight of 545.64 g/mol. Its IUPAC name is propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID139086804
Molecular FormulaC35H31NO5
Molecular Weight545.64 g/mol
Exact Mass545.22
IUPAC Namepropan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCC(C)OC(=O)C1=C(OC(=O)c2ccccc2)C[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C35H31NO5/c1-24(2)40-35(39)31-30(41-34(38)28-21-13-6-14-22-28)23-29(25-15-7-3-8-16-25)36(32(31)26-17-9-4-10-18-26)33(37)27-19-11-5-12-20-27/h3-22,24,29,32H,23H2,1-2H3/t29-,32-/m1/s1
InChIKeyOTXNKZKUCHNOOL-QLWXXVCSSA-N
XLogP7.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate with MolForge

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Related Compounds

(2R,6R)-1-benzoyl-3-methyl-2,6-diphenyl-1,3-diazinan-4-one
CID 101008767
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate
CID 15749604
(3-methyl-2,6-diphenylpiperidin-1-yl)-phenylmethanone
CID 133083666
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846256
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 141398313
3-O-methyl 5-O-propan-2-yl 1-hydroxy-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 71606466
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 139086804) is propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CC(C)OC(=O)C1=C(OC(=O)c2ccccc2)C[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is OTXNKZKUCHNOOL-QLWXXVCSSA-N. The full InChI is InChI=1S/C35H31NO5/c1-24(2)40-35(39)31-30(41-34(38)28-21-13-6-14-22-28)23-29(25-15-7-3-8-16-25)36(32(31)26-17-9-4-10-18-26)33(37)27-19-11-5-12-20-27/h3-22,24,29,32H,23H2,1-2H3/t29-,32-/m1/s1.
What are the key properties of propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 139086804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).