[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone

C21H29N3O3 — CID 175741648

IUPAC[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone
SMILESO=C(c1cnc(OCC2CCOCC2)c(C2CC2)c1)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C21H29N3O3/c25-21(24-11-17-8-22-9-18(17)12-24)16-7-19(15-1-2-15)20(23-10-16)27-13-14-3-5-26-6-4-14/h7,10,14-15,17-18,22H,1-6,8-9,11-13H2/t17-,18-/m1/s1
InChIKeyCYQDKNLIWWMTHT-QZTJIDSGSA-N
MW371.48 g/mol
LogP2.06
Rot. Bonds5

About [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone

[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone (PubChem CID 175741648) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone
PubChem CID175741648
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone
SMILESO=C(c1cnc(OCC2CCOCC2)c(C2CC2)c1)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C21H29N3O3/c25-21(24-11-17-8-22-9-18(17)12-24)16-7-19(15-1-2-15)20(23-10-16)27-13-14-3-5-26-6-4-14/h7,10,14-15,17-18,22H,1-6,8-9,11-13H2/t17-,18-/m1/s1
InChIKeyCYQDKNLIWWMTHT-QZTJIDSGSA-N
XLogP2.06
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 118394288
[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]-[2-(4,5-diamino-3,6-dihydro-2H-pyridine-1-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 142427940
5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide
CID 118394088
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 139450697
[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118394175
2H-benzotriazol-5-yl-[(1R,2R,6S,7S)-9-[5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111673
2H-benzotriazol-5-yl-[5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 139458758
[(3aR,6aR)-5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270806
[(3aR,6aR)-5-[5-bromo-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270744
5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carboxylic acid
CID 118394075
methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate
CID 70784227
4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 152679142

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone (CID 175741648) is [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone is O=C(c1cnc(OCC2CCOCC2)c(C2CC2)c1)N1C[C@H]2CNC[C@@H]2C1.
What is the InChIKey of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone?
The InChIKey is CYQDKNLIWWMTHT-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-21(24-11-17-8-22-9-18(17)12-24)16-7-19(15-1-2-15)20(23-10-16)27-13-14-3-5-26-6-4-14/h7,10,14-15,17-18,22H,1-6,8-9,11-13H2/t17-,18-/m1/s1.
What are the key properties of [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone?
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone has a molecular weight of 371.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-cyclopropyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 175741648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).