[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone

C24H30N4O — CID 138383245

IUPAC[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC2CN(Cc3cncnc3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C24H30N4O/c29-23(21-7-4-8-21)28-15-22-14-27(13-20-11-25-18-26-12-20)16-24(22,17-28)10-9-19-5-2-1-3-6-19/h1-3,5-6,11-12,18,21-22H,4,7-10,13-17H2
InChIKeyAEYYRWZTVAIAEA-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.17
Rot. Bonds6

About [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone

[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone (PubChem CID 138383245) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
PubChem CID138383245
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC2CN(Cc3cncnc3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C24H30N4O/c29-23(21-7-4-8-21)28-15-22-14-27(13-20-11-25-18-26-12-20)16-24(22,17-28)10-9-19-5-2-1-3-6-19/h1-3,5-6,11-12,18,21-22H,4,7-10,13-17H2
InChIKeyAEYYRWZTVAIAEA-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone with MolForge

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Related Compounds

[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 138382749
[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
CID 137343800
[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
CID 171321538
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166619486
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166623175
2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol
CID 138385174
(5-ethyl-1H-pyrazol-4-yl)-[2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 137339135
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
3-[2-[2-ethyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 137334973
N-cyclohexyl-3a-(2-phenylethyl)-2-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 138807668

Frequently Asked Questions

What is the IUPAC name of [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The IUPAC name of [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone (CID 138383245) is [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone.
What is the SMILES notation for [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The canonical SMILES for [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CC2CN(Cc3cncnc3)CC2(CCc2ccccc2)C1.
What is the InChIKey of [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The InChIKey is AEYYRWZTVAIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c29-23(21-7-4-8-21)28-15-22-14-27(13-20-11-25-18-26-12-20)16-24(22,17-28)10-9-19-5-2-1-3-6-19/h1-3,5-6,11-12,18,21-22H,4,7-10,13-17H2.
What are the key properties of [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone has a molecular weight of 390.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone is sourced from PubChem (CID 138383245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).