(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

C20H31N5O2 — CID 124809380

IUPAC(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCCc1cnc(N2CCC3(CC2)[C@H]2CN(CCOC)C[C@H]2C(=O)N3C)nc1
InChIInChI=1S/C20H31N5O2/c1-4-15-11-21-19(22-12-15)25-7-5-20(6-8-25)17-14-24(9-10-27-3)13-16(17)18(26)23(20)2/h11-12,16-17H,4-10,13-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyKIKMDJLSVXSQDE-SJORKVTESA-N
MW373.50 g/mol
LogP1.04
Rot. Bonds5

About (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (PubChem CID 124809380) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
PubChem CID124809380
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCCc1cnc(N2CCC3(CC2)[C@H]2CN(CCOC)C[C@H]2C(=O)N3C)nc1
InChIInChI=1S/C20H31N5O2/c1-4-15-11-21-19(22-12-15)25-7-5-20(6-8-25)17-14-24(9-10-27-3)13-16(17)18(26)23(20)2/h11-12,16-17H,4-10,13-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyKIKMDJLSVXSQDE-SJORKVTESA-N
XLogP1.04
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The IUPAC name of (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (CID 124809380) is (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.
What is the SMILES notation for (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The canonical SMILES for (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is CCc1cnc(N2CCC3(CC2)[C@H]2CN(CCOC)C[C@H]2C(=O)N3C)nc1.
What is the InChIKey of (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The InChIKey is KIKMDJLSVXSQDE-SJORKVTESA-N. The full InChI is InChI=1S/C20H31N5O2/c1-4-15-11-21-19(22-12-15)25-7-5-20(6-8-25)17-14-24(9-10-27-3)13-16(17)18(26)23(20)2/h11-12,16-17H,4-10,13-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one has a molecular weight of 373.50 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is sourced from PubChem (CID 124809380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).