[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone

C28H34N2O4 — CID 58199309

IUPAC[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Cc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2)N1CCOCC1
InChIInChI=1S/C28H34N2O4/c31-27(30-14-16-32-17-15-30)25-7-2-1-4-22(25)18-21-8-9-26-23(19-21)20-33-28(34-26)10-12-29(13-11-28)24-5-3-6-24/h1-2,4,7-9,19,24H,3,5-6,10-18,20H2
InChIKeyIITBCDKHQDGKCD-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.00
Rot. Bonds4

About [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone

[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 58199309) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone
PubChem CID58199309
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Cc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2)N1CCOCC1
InChIInChI=1S/C28H34N2O4/c31-27(30-14-16-32-17-15-30)25-7-2-1-4-22(25)18-21-8-9-26-23(19-21)20-33-28(34-26)10-12-29(13-11-28)24-5-3-6-24/h1-2,4,7-9,19,24H,3,5-6,10-18,20H2
InChIKeyIITBCDKHQDGKCD-UHFFFAOYSA-N
XLogP4.00
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone (CID 58199309) is [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccccc1Cc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2)N1CCOCC1.
What is the InChIKey of [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is IITBCDKHQDGKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c31-27(30-14-16-32-17-15-30)25-7-2-1-4-22(25)18-21-8-9-26-23(19-21)20-33-28(34-26)10-12-29(13-11-28)24-5-3-6-24/h1-2,4,7-9,19,24H,3,5-6,10-18,20H2.
What are the key properties of [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone?
[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 462.59 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58199309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).