[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

C25H36N2O2 — CID 69113733

IUPAC[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H]2CC[C@@H](c3ccc(CCN4CCCC4)cc3)[C@H]2C1
InChIInChI=1S/C25H36N2O2/c28-25(21-10-15-29-16-11-21)27-17-22-7-8-23(24(22)18-27)20-5-3-19(4-6-20)9-14-26-12-1-2-13-26/h3-6,21-24H,1-2,7-18H2/t22-,23+,24+/m1/s1
InChIKeyCRFJGQSJEQUJGV-SGNDLWITSA-N
MW396.58 g/mol
LogP3.70
Rot. Bonds5

About [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (PubChem CID 69113733) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
PubChem CID69113733
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H]2CC[C@@H](c3ccc(CCN4CCCC4)cc3)[C@H]2C1
InChIInChI=1S/C25H36N2O2/c28-25(21-10-15-29-16-11-21)27-17-22-7-8-23(24(22)18-27)20-5-3-19(4-6-20)9-14-26-12-1-2-13-26/h3-6,21-24H,1-2,7-18H2/t22-,23+,24+/m1/s1
InChIKeyCRFJGQSJEQUJGV-SGNDLWITSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (CID 69113733) is [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1C[C@H]2CC[C@@H](c3ccc(CCN4CCCC4)cc3)[C@H]2C1.
What is the InChIKey of [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The InChIKey is CRFJGQSJEQUJGV-SGNDLWITSA-N. The full InChI is InChI=1S/C25H36N2O2/c28-25(21-10-15-29-16-11-21)27-17-22-7-8-23(24(22)18-27)20-5-3-19(4-6-20)9-14-26-12-1-2-13-26/h3-6,21-24H,1-2,7-18H2/t22-,23+,24+/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone has a molecular weight of 396.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 69113733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).