(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

C21H29N5O3 — CID 97439229

IUPAC(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
SMILESCCN1C(=O)[C@H]2CN(C(=O)N(C)C)C[C@H]2C12CCN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H29N5O3/c1-4-26-19(28)16-13-25(20(29)23(2)3)14-17(16)21(26)7-11-24(12-8-21)18(27)15-5-9-22-10-6-15/h5-6,9-10,16-17H,4,7-8,11-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyUSCKBFOXLBXLNY-DLBZAZTESA-N
MW399.50 g/mol
LogP1.15
Rot. Bonds2

About (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

(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 (PubChem CID 97439229) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97439229
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(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
SMILESCCN1C(=O)[C@H]2CN(C(=O)N(C)C)C[C@H]2C12CCN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H29N5O3/c1-4-26-19(28)16-13-25(20(29)23(2)3)14-17(16)21(26)7-11-24(12-8-21)18(27)15-5-9-22-10-6-15/h5-6,9-10,16-17H,4,7-8,11-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyUSCKBFOXLBXLNY-DLBZAZTESA-N
XLogP1.15
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-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
(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
(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
(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
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360621
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
(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)-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
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
(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
N,N-dimethyl-2-[1'-(pyridine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131649138

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)[C@H]2CN(C(=O)N(C)C)C[C@H]2C12CCN(C(=O)c1ccncc1)CC2.
What is the InChIKey of (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?
The InChIKey is USCKBFOXLBXLNY-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-26-19(28)16-13-25(20(29)23(2)3)14-17(16)21(26)7-11-24(12-8-21)18(27)15-5-9-22-10-6-15/h5-6,9-10,16-17H,4,7-8,11-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.50 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97439229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).