(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C17H24N4O3 — CID 133120548

IUPAC(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCC(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCCCOc2cccnc2)C1
InChIInChI=1S/C17H24N4O3/c1-13(22)21-10-14-8-19-11-17(14,12-21)16(23)20-6-3-7-24-15-4-2-5-18-9-15/h2,4-5,9,14,19H,3,6-8,10-12H2,1H3,(H,20,23)/t14-,17-/m0/s1
InChIKeyIUQUEKGOLGAKPA-YOEHRIQHSA-N
MW332.40 g/mol
LogP0.03
Rot. Bonds6

About (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 133120548) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID133120548
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCC(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCCCOc2cccnc2)C1
InChIInChI=1S/C17H24N4O3/c1-13(22)21-10-14-8-19-11-17(14,12-21)16(23)20-6-3-7-24-15-4-2-5-18-9-15/h2,4-5,9,14,19H,3,6-8,10-12H2,1H3,(H,20,23)/t14-,17-/m0/s1
InChIKeyIUQUEKGOLGAKPA-YOEHRIQHSA-N
XLogP0.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

2-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)propanamide
CID 119060315
(2R)-2-methyl-N-(3-pyridin-3-yloxypropyl)oxolane-2-carboxamide
CID 126429271
(2S)-2-methyl-N-(3-pyridin-3-yloxypropyl)oxolane-2-carboxamide
CID 126429268
(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50953679
(3aR,6aR)-5-(cyclopropanecarbonyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50974809
1-methyl-5-oxo-N-(3-pyridin-3-yloxypropyl)-4H-1,2,4-triazole-3-carboxamide
CID 156584225
(3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133117954
2-(1-hydroxycyclopentyl)-N-(2-pyridin-3-yloxyethyl)acetamide
CID 111538743
1-morpholin-4-yl-N-(3-pyridin-3-yloxypropyl)cyclohexane-1-carboxamide
CID 118774806
(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide
CID 126448105
2-(1-hydroxycyclohexyl)-N-(2-pyridin-3-yloxyethyl)acetamide
CID 111538742
(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
CID 126442026

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 133120548) is (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is CC(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCCCOc2cccnc2)C1.
What is the InChIKey of (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is IUQUEKGOLGAKPA-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-13(22)21-10-14-8-19-11-17(14,12-21)16(23)20-6-3-7-24-15-4-2-5-18-9-15/h2,4-5,9,14,19H,3,6-8,10-12H2,1H3,(H,20,23)/t14-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 133120548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).