(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

C26H32N4O3 — CID 124831404

IUPAC(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]2C12CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C26H32N4O3/c1-3-30-25(32)22-17-28(16-19-5-4-12-27-15-19)18-23(22)26(30)10-13-29(14-11-26)24(31)20-6-8-21(33-2)9-7-20/h4-9,12,15,22-23H,3,10-11,13-14,16-18H2,1-2H3/t22-,23+/m1/s1
InChIKeyRSAUQOBNBMCHDA-PKTZIBPZSA-N
MW448.57 g/mol
LogP2.68
Rot. Bonds5

About (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (PubChem CID 124831404) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.

Molecular Properties

Compound Name(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
PubChem CID124831404
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]2C12CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C26H32N4O3/c1-3-30-25(32)22-17-28(16-19-5-4-12-27-15-19)18-23(22)26(30)10-13-29(14-11-26)24(31)20-6-8-21(33-2)9-7-20/h4-9,12,15,22-23H,3,10-11,13-14,16-18H2,1-2H3/t22-,23+/m1/s1
InChIKeyRSAUQOBNBMCHDA-PKTZIBPZSA-N
XLogP2.68
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one with MolForge

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Related Compounds

(3aR,6aS)-1'-(3-methoxybenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808523
(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
CID 171693621
(3aS,6aR)-2-methyl-1'-(pyridine-3-carbonyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 155901515
(3aS,6aR)-1'-[2-(3-methoxyphenyl)acetyl]-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439144
(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)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808884
(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694052
(3aR,6aS)-5-ethyl-2-(2-methoxyethyl)-1'-(pyrimidine-4-carbonyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124831333
(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
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)piperidin-3-ol
CID 649162
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
CID 55670291

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The IUPAC name of (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (CID 124831404) is (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.
What is the SMILES notation for (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The canonical SMILES for (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is CCN1C(=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]2C12CCN(C(=O)c1ccc(OC)cc1)CC2.
What is the InChIKey of (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The InChIKey is RSAUQOBNBMCHDA-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-3-30-25(32)22-17-28(16-19-5-4-12-27-15-19)18-23(22)26(30)10-13-29(14-11-26)24(31)20-6-8-21(33-2)9-7-20/h4-9,12,15,22-23H,3,10-11,13-14,16-18H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one has a molecular weight of 448.57 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is sourced from PubChem (CID 124831404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).