(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C20H30N4O — CID 50953679

IUPAC(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCCc1ccncc1)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2
InChIInChI=1S/C20H30N4O/c25-19(23-9-3-4-16-7-10-21-11-8-16)20-14-22-12-17(20)13-24(15-20)18-5-1-2-6-18/h7-8,10-11,17-18,22H,1-6,9,12-15H2,(H,23,25)/t17-,20-/m1/s1
InChIKeyPIHZLXLFVAAFTG-YLJYHZDGSA-N
MW342.49 g/mol
LogP1.59
Rot. Bonds6

About (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50953679) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50953679
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCCc1ccncc1)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2
InChIInChI=1S/C20H30N4O/c25-19(23-9-3-4-16-7-10-21-11-8-16)20-14-22-12-17(20)13-24(15-20)18-5-1-2-6-18/h7-8,10-11,17-18,22H,1-6,9,12-15H2,(H,23,25)/t17-,20-/m1/s1
InChIKeyPIHZLXLFVAAFTG-YLJYHZDGSA-N
XLogP1.59
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
CID 154900322
(3aR,6aR)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-cyclopentyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72847059
(3aR,6aR)-5-cyclopentyl-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50954774
(3aS,6aS)-5-cyclopentyl-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133135186
(3aR,6aR)-5-cyclopentyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50951499
(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133120548
1-cyclopentyl-3-N-(3-methylbutyl)-4-oxo-5-N-(3-pyridin-4-ylpropyl)pyridine-3,5-dicarboxamide
CID 26357797
(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
1-(2-cyclohexylethyl)-1-(3-cyclohexylpropyl)-3-(3-pyridin-4-ylpropyl)urea
CID 46911012
2-(5-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)-N-(2-pyridin-4-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155836241
1-N-(3-phenylpropyl)-1-N'-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976958
N-cyclohexyl-4-(2-pyridin-4-ylethyl)benzamide
CID 67802758

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50953679) is (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C(NCCCc1ccncc1)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2.
What is the InChIKey of (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is PIHZLXLFVAAFTG-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H30N4O/c25-19(23-9-3-4-16-7-10-21-11-8-16)20-14-22-12-17(20)13-24(15-20)18-5-1-2-6-18/h7-8,10-11,17-18,22H,1-6,9,12-15H2,(H,23,25)/t17-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50953679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).