(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

C23H32ClN3O2 — CID 98776561

IUPAC(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
SMILESCCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H32ClN3O2/c1-4-27-22(29)19-14-25(13-16(2)3)15-20(19)23(27)9-11-26(12-10-23)21(28)17-5-7-18(24)8-6-17/h5-8,16,19-20H,4,9-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyUXBJSVQFYVBUHP-VQTJNVASSA-N
MW417.98 g/mol
LogP3.38
Rot. Bonds4

About (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

(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 (PubChem CID 98776561) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98776561
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name(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
SMILESCCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H32ClN3O2/c1-4-27-22(29)19-14-25(13-16(2)3)15-20(19)23(27)9-11-26(12-10-23)21(28)17-5-7-18(24)8-6-17/h5-8,16,19-20H,4,9-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyUXBJSVQFYVBUHP-VQTJNVASSA-N
XLogP3.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
11-(4-chlorobenzoyl)-14-ethyl-3-(2-methylpropyl)-3,11,14-triazadispiro[5.1.58.26]pentadecan-15-one
CID 97439265
(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
(3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
CID 155856491
(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
(2R)-4-[(2R)-butan-2-yl]-8-(4-chlorobenzoyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93144745
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
(4-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 4740722
(4-chlorophenyl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 57128692
5-(2-methoxyethyl)-2-methyl-1'-(1H-pyrrole-3-carbonyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 131696241

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of (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?
The InChIKey is UXBJSVQFYVBUHP-VQTJNVASSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-4-27-22(29)19-14-25(13-16(2)3)15-20(19)23(27)9-11-26(12-10-23)21(28)17-5-7-18(24)8-6-17/h5-8,16,19-20H,4,9-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.98 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98776561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).