(3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

C21H26ClN3O3 — CID 97439206

IUPAC(3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H26ClN3O3/c1-3-25-20(28)17-12-24(14(2)26)13-18(17)21(25)8-10-23(11-9-21)19(27)15-4-6-16(22)7-5-15/h4-7,17-18H,3,8-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyUEMWRNKJQXIGTE-ZWKOTPCHSA-N
MW403.91 g/mol
LogP2.27
Rot. Bonds2

About (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

(3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (PubChem CID 97439206) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.

Molecular Properties

Compound Name(3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
PubChem CID97439206
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name(3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H26ClN3O3/c1-3-25-20(28)17-12-24(14(2)26)13-18(17)21(25)8-10-23(11-9-21)19(27)15-4-6-16(22)7-5-15/h4-7,17-18H,3,8-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyUEMWRNKJQXIGTE-ZWKOTPCHSA-N
XLogP2.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-1'-(4-chlorobenzoyl)-5-ethyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 98776561
(3aS,6aR)-5-ethyl-N,N-dimethyl-6-oxo-1'-(pyridine-4-carbonyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-carboxamide
CID 97439229
3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile
CID 124800193
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342
(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97439032
(3aR,6aS)-5-ethyl-1-N'-(4-ethylphenyl)-2-N,2-N-dimethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1',2-dicarboxamide
CID 125227195
11-(4-chlorobenzoyl)-14-ethyl-3-(2-methylpropyl)-3,11,14-triazadispiro[5.1.58.26]pentadecan-15-one
CID 97439265
(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 172894487
(3aR,6aS)-1'-(3-chlorobenzoyl)-2-methyl-5-(2-methylpropyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124810877
(2R)-4-[(2R)-butan-2-yl]-8-(4-chlorobenzoyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93144745
(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(4-chlorophenyl)-[(3R)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97283105

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The IUPAC name of (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (CID 97439206) is (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.
What is the SMILES notation for (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The canonical SMILES for (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The InChIKey is UEMWRNKJQXIGTE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-3-25-20(28)17-12-24(14(2)26)13-18(17)21(25)8-10-23(11-9-21)19(27)15-4-6-16(22)7-5-15/h4-7,17-18H,3,8-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
(3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one has a molecular weight of 403.91 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is sourced from PubChem (CID 97439206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).