(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

C25H29N3O3 — CID 168761616

IUPAC(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESCN(C)c1cccc(C(=O)N2CCC3(CC2)O[C@@H]2CC[C@@H](c4ccccc4)N2C3=O)c1
InChIInChI=1S/C25H29N3O3/c1-26(2)20-10-6-9-19(17-20)23(29)27-15-13-25(14-16-27)24(30)28-21(11-12-22(28)31-25)18-7-4-3-5-8-18/h3-10,17,21-22H,11-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyVNMGJRHGYMDNLG-FCHUYYIVSA-N
MW419.53 g/mol
LogP3.45
Rot. Bonds3

About (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (PubChem CID 168761616) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
PubChem CID168761616
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESCN(C)c1cccc(C(=O)N2CCC3(CC2)O[C@@H]2CC[C@@H](c4ccccc4)N2C3=O)c1
InChIInChI=1S/C25H29N3O3/c1-26(2)20-10-6-9-19(17-20)23(29)27-15-13-25(14-16-27)24(30)28-21(11-12-22(28)31-25)18-7-4-3-5-8-18/h3-10,17,21-22H,11-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyVNMGJRHGYMDNLG-FCHUYYIVSA-N
XLogP3.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one with MolForge

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Related Compounds

(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid
CID 168761565
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
1-[3-(dimethylamino)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 41263290
N-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 51094004
[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
[3-(dimethylamino)phenyl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585104
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80677600
(3R)-8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95728540
(5S,7aR)-1'-[2-(difluoromethoxy)benzoyl]-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761715

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The IUPAC name of (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (CID 168761616) is (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.
What is the SMILES notation for (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The canonical SMILES for (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is CN(C)c1cccc(C(=O)N2CCC3(CC2)O[C@@H]2CC[C@@H](c4ccccc4)N2C3=O)c1.
What is the InChIKey of (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The InChIKey is VNMGJRHGYMDNLG-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-26(2)20-10-6-9-19(17-20)23(29)27-15-13-25(14-16-27)24(30)28-21(11-12-22(28)31-25)18-7-4-3-5-8-18/h3-10,17,21-22H,11-16H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one has a molecular weight of 419.53 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is sourced from PubChem (CID 168761616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).