[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone

C28H29N5O — CID 172549894

IUPAC[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-c5ccccc5C)cn5ccccc45)C[C@H]3C2)n1
InChIInChI=1S/C28H29N5O/c1-18-8-4-5-9-23(18)24-17-31-11-7-6-10-25(31)26(24)27(34)32-13-21-15-33(16-22(21)14-32)28-29-19(2)12-20(3)30-28/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22+
InChIKeyUPDGZVAEJBYGRE-SZPZYZBQSA-N
MW451.57 g/mol
LogP4.53
Rot. Bonds3

About [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone

[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone (PubChem CID 172549894) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone
PubChem CID172549894
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-c5ccccc5C)cn5ccccc45)C[C@H]3C2)n1
InChIInChI=1S/C28H29N5O/c1-18-8-4-5-9-23(18)24-17-31-11-7-6-10-25(31)26(24)27(34)32-13-21-15-33(16-22(21)14-32)28-29-19(2)12-20(3)30-28/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22+
InChIKeyUPDGZVAEJBYGRE-SZPZYZBQSA-N
XLogP4.53
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone?
The IUPAC name of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone (CID 172549894) is [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone is Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-c5ccccc5C)cn5ccccc45)C[C@H]3C2)n1.
What is the InChIKey of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone?
The InChIKey is UPDGZVAEJBYGRE-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H29N5O/c1-18-8-4-5-9-23(18)24-17-31-11-7-6-10-25(31)26(24)27(34)32-13-21-15-33(16-22(21)14-32)28-29-19(2)12-20(3)30-28/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22+.
What are the key properties of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone?
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methylphenyl)indolizin-1-yl]methanone is sourced from PubChem (CID 172549894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).