[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone

C26H31N3O — CID 44560948

IUPAC[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4cccnc4)C[C@@H]23)cc1
InChIInChI=1S/C26H31N3O/c1-19-4-3-14-28(19)15-12-20-6-8-21(9-7-20)24-11-10-23-17-29(18-25(23)24)26(30)22-5-2-13-27-16-22/h2,5-9,11,13,16,19,23,25H,3-4,10,12,14-15,17-18H2,1H3/t19-,23+,25-/m1/s1
InChIKeyQBVCFQVKWFEYCU-HFRGRHLUSA-N
MW401.55 g/mol
LogP4.28
Rot. Bonds5

About [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone

[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone (PubChem CID 44560948) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone
PubChem CID44560948
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4cccnc4)C[C@@H]23)cc1
InChIInChI=1S/C26H31N3O/c1-19-4-3-14-28(19)15-12-20-6-8-21(9-7-20)24-11-10-23-17-29(18-25(23)24)26(30)22-5-2-13-27-16-22/h2,5-9,11,13,16,19,23,25H,3-4,10,12,14-15,17-18H2,1H3/t19-,23+,25-/m1/s1
InChIKeyQBVCFQVKWFEYCU-HFRGRHLUSA-N
XLogP4.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone (CID 44560948) is [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone is C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4cccnc4)C[C@@H]23)cc1.
What is the InChIKey of [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is QBVCFQVKWFEYCU-HFRGRHLUSA-N. The full InChI is InChI=1S/C26H31N3O/c1-19-4-3-14-28(19)15-12-20-6-8-21(9-7-20)24-11-10-23-17-29(18-25(23)24)26(30)22-5-2-13-27-16-22/h2,5-9,11,13,16,19,23,25H,3-4,10,12,14-15,17-18H2,1H3/t19-,23+,25-/m1/s1.
What are the key properties of [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone?
[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 401.55 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 44560948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).