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

C26H33N3O — CID 170509065

IUPAC1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C3CCCC3)C[C@H]2CN1C(=O)CCc1cccnc1
InChIInChI=1S/C26H33N3O/c1-19-7-2-5-11-23(19)26-24-18-28(22-9-3-4-10-22)16-21(24)17-29(26)25(30)13-12-20-8-6-14-27-15-20/h2,5-8,11,14-15,21-22,24,26H,3-4,9-10,12-13,16-18H2,1H3/t21-,24-,26+/m0/s1
InChIKeyQVCHUURZDFFVJW-PMWMKWCKSA-N
MW403.57 g/mol
LogP4.40
Rot. Bonds5

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

1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 170509065) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID170509065
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C3CCCC3)C[C@H]2CN1C(=O)CCc1cccnc1
InChIInChI=1S/C26H33N3O/c1-19-7-2-5-11-23(19)26-24-18-28(22-9-3-4-10-22)16-21(24)17-29(26)25(30)13-12-20-8-6-14-27-15-20/h2,5-8,11,14-15,21-22,24,26H,3-4,9-10,12-13,16-18H2,1H3/t21-,24-,26+/m0/s1
InChIKeyQVCHUURZDFFVJW-PMWMKWCKSA-N
XLogP4.40
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-2-yl]acetic acid
CID 61009259
1-(1-cyclopentylpyrazol-3-yl)-4-pyridin-3-ylbutan-2-one
CID 105107258
1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 114289980
1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 138808873
[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 171910594
1-[2-(4-fluorophenyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70715895
4-hydroxy-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 43356906
4-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 114421990
1-[(3aR,4S,6aS)-2-(3-methoxypropanoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-methylpentan-1-one
CID 170504238
1-[2-(1H-pyrazol-5-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175652588

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one (CID 170509065) is 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one is Cc1ccccc1[C@@H]1[C@H]2CN(C3CCCC3)C[C@H]2CN1C(=O)CCc1cccnc1.
What is the InChIKey of 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is QVCHUURZDFFVJW-PMWMKWCKSA-N. The full InChI is InChI=1S/C26H33N3O/c1-19-7-2-5-11-23(19)26-24-18-28(22-9-3-4-10-22)16-21(24)17-29(26)25(30)13-12-20-8-6-14-27-15-20/h2,5-8,11,14-15,21-22,24,26H,3-4,9-10,12-13,16-18H2,1H3/t21-,24-,26+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 403.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 170509065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).