(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

C20H29N5O3 — CID 124831333

IUPAC(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
SMILESCCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)c1ccncn1)CC2
InChIInChI=1S/C20H29N5O3/c1-3-25-18(26)15-12-23(10-11-28-2)13-16(15)20(25)5-8-24(9-6-20)19(27)17-4-7-21-14-22-17/h4,7,14-16H,3,5-6,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyQEWQMVSJUNIHQZ-CVEARBPZSA-N
MW387.48 g/mol
LogP0.51
Rot. Bonds5

About (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

(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 (PubChem CID 124831333) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124831333
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name(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
SMILESCCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)c1ccncn1)CC2
InChIInChI=1S/C20H29N5O3/c1-3-25-18(26)15-12-23(10-11-28-2)13-16(15)20(25)5-8-24(9-6-20)19(27)17-4-7-21-14-22-17/h4,7,14-16H,3,5-6,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyQEWQMVSJUNIHQZ-CVEARBPZSA-N
XLogP0.51
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)c1ccncn1)CC2.
What is the InChIKey of (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?
The InChIKey is QEWQMVSJUNIHQZ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-3-25-18(26)15-12-23(10-11-28-2)13-16(15)20(25)5-8-24(9-6-20)19(27)17-4-7-21-14-22-17/h4,7,14-16H,3,5-6,8-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 387.48 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124831333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).