(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

C19H27N5O2 — CID 97439131

IUPAC(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)[C@@H]1CN(c3ncccn3)C[C@@H]1C(=O)N2C
InChIInChI=1S/C19H27N5O2/c1-13(2)16(25)23-9-5-19(6-10-23)15-12-24(18-20-7-4-8-21-18)11-14(15)17(26)22(19)3/h4,7-8,13-15H,5-6,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyBSWVQWUPLPGMPS-LSDHHAIUSA-N
MW357.46 g/mol
LogP1.02
Rot. Bonds2

About (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (PubChem CID 97439131) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
PubChem CID97439131
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)[C@@H]1CN(c3ncccn3)C[C@@H]1C(=O)N2C
InChIInChI=1S/C19H27N5O2/c1-13(2)16(25)23-9-5-19(6-10-23)15-12-24(18-20-7-4-8-21-18)11-14(15)17(26)22(19)3/h4,7-8,13-15H,5-6,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyBSWVQWUPLPGMPS-LSDHHAIUSA-N
XLogP1.02
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[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 (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The IUPAC name of (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (CID 97439131) is (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.
What is the SMILES notation for (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The canonical SMILES for (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is CC(C)C(=O)N1CCC2(CC1)[C@@H]1CN(c3ncccn3)C[C@@H]1C(=O)N2C.
What is the InChIKey of (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The InChIKey is BSWVQWUPLPGMPS-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-13(2)16(25)23-9-5-19(6-10-23)15-12-24(18-20-7-4-8-21-18)11-14(15)17(26)22(19)3/h4,7-8,13-15H,5-6,9-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is sourced from PubChem (CID 97439131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).