[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone

C29H30N2O4 — CID 59563610

IUPAC[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1-c1ccc2c(c1)OCCO2)N1CCOC[C@@H]1c1ccccc1
InChIInChI=1S/C29H30N2O4/c32-29(31-12-13-33-19-26(31)20-6-2-1-3-7-20)25-18-30-17-24(25)23-9-5-4-8-22(23)21-10-11-27-28(16-21)35-15-14-34-27/h1-11,16,24-26,30H,12-15,17-19H2/t24-,25+,26+/m0/s1
InChIKeyBNMPZAKBULUBMP-JIMJEQGWSA-N
MW470.57 g/mol
LogP4.03
Rot. Bonds4

About [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone

[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone (PubChem CID 59563610) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
PubChem CID59563610
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1-c1ccc2c(c1)OCCO2)N1CCOC[C@@H]1c1ccccc1
InChIInChI=1S/C29H30N2O4/c32-29(31-12-13-33-19-26(31)20-6-2-1-3-7-20)25-18-30-17-24(25)23-9-5-4-8-22(23)21-10-11-27-28(16-21)35-15-14-34-27/h1-11,16,24-26,30H,12-15,17-19H2/t24-,25+,26+/m0/s1
InChIKeyBNMPZAKBULUBMP-JIMJEQGWSA-N
XLogP4.03
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
The IUPAC name of [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone (CID 59563610) is [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
The canonical SMILES for [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone is O=C([C@@H]1CNC[C@H]1c1ccccc1-c1ccc2c(c1)OCCO2)N1CCOC[C@@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
The InChIKey is BNMPZAKBULUBMP-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-29(31-12-13-33-19-26(31)20-6-2-1-3-7-20)25-18-30-17-24(25)23-9-5-4-8-22(23)21-10-11-27-28(16-21)35-15-14-34-27/h1-11,16,24-26,30H,12-15,17-19H2/t24-,25+,26+/m0/s1.
What are the key properties of [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone has a molecular weight of 470.57 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone is sourced from PubChem (CID 59563610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).