2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone

C26H30N2O4 — CID 164632379

IUPAC2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@H]1Cc2ccccc2C2(CCN(C(=O)c3ccccc3)CC2)O1)N1CCOCC1
InChIInChI=1S/C26H30N2O4/c29-24(27-14-16-31-17-15-27)19-22-18-21-8-4-5-9-23(21)26(32-22)10-12-28(13-11-26)25(30)20-6-2-1-3-7-20/h1-9,22H,10-19H2/t22-/m1/s1
InChIKeyWUNCUXPQLDYWKS-JOCHJYFZSA-N
MW434.54 g/mol
LogP3.01
Rot. Bonds3

About 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone

2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone (PubChem CID 164632379) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone
PubChem CID164632379
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@H]1Cc2ccccc2C2(CCN(C(=O)c3ccccc3)CC2)O1)N1CCOCC1
InChIInChI=1S/C26H30N2O4/c29-24(27-14-16-31-17-15-27)19-22-18-21-8-4-5-9-23(21)26(32-22)10-12-28(13-11-26)25(30)20-6-2-1-3-7-20/h1-9,22H,10-19H2/t22-/m1/s1
InChIKeyWUNCUXPQLDYWKS-JOCHJYFZSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone (CID 164632379) is 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@H]1Cc2ccccc2C2(CCN(C(=O)c3ccccc3)CC2)O1)N1CCOCC1.
What is the InChIKey of 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is WUNCUXPQLDYWKS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N2O4/c29-24(27-14-16-31-17-15-27)19-22-18-21-8-4-5-9-23(21)26(32-22)10-12-28(13-11-26)25(30)20-6-2-1-3-7-20/h1-9,22H,10-19H2/t22-/m1/s1.
What are the key properties of 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone?
2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 434.54 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 164632379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).