2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone

C33H36N2O4 — CID 68880706

IUPAC2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CC(=O)N3CCOCC3)C[C@@H]2C(=O)c2ccccc2)c1C
InChIInChI=1S/C33H36N2O4/c1-23-10-9-15-27(24(23)2)31-28(32(37)25-11-5-3-6-12-25)20-34(22-30(36)35-16-18-39-19-17-35)21-29(31)33(38)26-13-7-4-8-14-26/h3-15,28-29,31H,16-22H2,1-2H3/t28-,29-/m0/s1
InChIKeyAKGOZZNOOWLGLW-VMPREFPWSA-N
MW524.66 g/mol
LogP4.56
Rot. Bonds7

About 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone

2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 68880706) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone
PubChem CID68880706
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CC(=O)N3CCOCC3)C[C@@H]2C(=O)c2ccccc2)c1C
InChIInChI=1S/C33H36N2O4/c1-23-10-9-15-27(24(23)2)31-28(32(37)25-11-5-3-6-12-25)20-34(22-30(36)35-16-18-39-19-17-35)21-29(31)33(38)26-13-7-4-8-14-26/h3-15,28-29,31H,16-22H2,1-2H3/t28-,29-/m0/s1
InChIKeyAKGOZZNOOWLGLW-VMPREFPWSA-N
XLogP4.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone (CID 68880706) is 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone is Cc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CC(=O)N3CCOCC3)C[C@@H]2C(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is AKGOZZNOOWLGLW-VMPREFPWSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-23-10-9-15-27(24(23)2)31-28(32(37)25-11-5-3-6-12-25)20-34(22-30(36)35-16-18-39-19-17-35)21-29(31)33(38)26-13-7-4-8-14-26/h3-15,28-29,31H,16-22H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone?
2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 524.66 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 68880706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).