3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one

C25H31N3O2 — CID 171907087

IUPAC3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one
SMILESCc1ccccc1[C@@H]1[C@H]2CN(Cc3ccc[nH]c3=O)C[C@H]2CN1C(=O)C1CCCC1
InChIInChI=1S/C25H31N3O2/c1-17-7-2-5-11-21(17)23-22-16-27(13-19-10-6-12-26-24(19)29)14-20(22)15-28(23)25(30)18-8-3-4-9-18/h2,5-7,10-12,18,20,22-23H,3-4,8-9,13-16H2,1H3,(H,26,29)/t20-,22-,23+/m0/s1
InChIKeyFUJGMNZNDSMAPO-ACIOBRDBSA-N
MW405.54 g/mol
LogP3.51
Rot. Bonds4

About 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one

3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one (PubChem CID 171907087) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one
PubChem CID171907087
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one
SMILESCc1ccccc1[C@@H]1[C@H]2CN(Cc3ccc[nH]c3=O)C[C@H]2CN1C(=O)C1CCCC1
InChIInChI=1S/C25H31N3O2/c1-17-7-2-5-11-21(17)23-22-16-27(13-19-10-6-12-26-24(19)29)14-20(22)15-28(23)25(30)18-8-3-4-9-18/h2,5-7,10-12,18,20,22-23H,3-4,8-9,13-16H2,1H3,(H,26,29)/t20-,22-,23+/m0/s1
InChIKeyFUJGMNZNDSMAPO-ACIOBRDBSA-N
XLogP3.51
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one (CID 171907087) is 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one is Cc1ccccc1[C@@H]1[C@H]2CN(Cc3ccc[nH]c3=O)C[C@H]2CN1C(=O)C1CCCC1.
What is the InChIKey of 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one?
The InChIKey is FUJGMNZNDSMAPO-ACIOBRDBSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-7-2-5-11-21(17)23-22-16-27(13-19-10-6-12-26-24(19)29)14-20(22)15-28(23)25(30)18-8-3-4-9-18/h2,5-7,10-12,18,20,22-23H,3-4,8-9,13-16H2,1H3,(H,26,29)/t20-,22-,23+/m0/s1.
What are the key properties of 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one?
3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one has a molecular weight of 405.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 171907087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).