1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one

C25H28N2O4 — CID 162625461

IUPAC1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc2c1C1(CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC1)OCC2
InChIInChI=1S/C25H28N2O4/c1-30-21-8-3-5-18-10-16-31-25(23(18)21)11-14-26(15-12-25)24(29)19-6-2-7-20(17-19)27-13-4-9-22(27)28/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyMUOBUUJQBQFCJL-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.53
Rot. Bonds3

About 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one

1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one (PubChem CID 162625461) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one
PubChem CID162625461
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc2c1C1(CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC1)OCC2
InChIInChI=1S/C25H28N2O4/c1-30-21-8-3-5-18-10-16-31-25(23(18)21)11-14-26(15-12-25)24(29)19-6-2-7-20(17-19)27-13-4-9-22(27)28/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyMUOBUUJQBQFCJL-UHFFFAOYSA-N
XLogP3.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
(2-methoxy-4-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135104461
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone
CID 135119505
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1H-pyrazol-4-yl)methanone
CID 135104777
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1,2-oxazol-3-yl)methanone
CID 135092256
1-[3-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one
CID 162632892
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 135106179
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
(4,6-dimethylpyrimidin-5-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135095343
(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135118194

Frequently Asked Questions

What is the IUPAC name of 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one (CID 162625461) is 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one is COc1cccc2c1C1(CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC1)OCC2.
What is the InChIKey of 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one?
The InChIKey is MUOBUUJQBQFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-30-21-8-3-5-18-10-16-31-25(23(18)21)11-14-26(15-12-25)24(29)19-6-2-7-20(17-19)27-13-4-9-22(27)28/h2-3,5-8,17H,4,9-16H2,1H3.
What are the key properties of 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one?
1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one has a molecular weight of 420.51 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 162625461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).