[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone

C24H32N2O2 — CID 44560978

IUPAC[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C24H32N2O2/c27-24(21-10-14-28-17-21)26-15-20-7-8-22(23(20)16-26)19-5-3-18(4-6-19)9-13-25-11-1-2-12-25/h3-6,8,20-21,23H,1-2,7,9-17H2/t20-,21?,23+/m0/s1
InChIKeyPMFUHYJZGKCNDL-AXUWQRLWSA-N
MW380.53 g/mol
LogP3.22
Rot. Bonds5

About [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone

[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone (PubChem CID 44560978) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone
PubChem CID44560978
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C24H32N2O2/c27-24(21-10-14-28-17-21)26-15-20-7-8-22(23(20)16-26)19-5-3-18(4-6-19)9-13-25-11-1-2-12-25/h3-6,8,20-21,23H,1-2,7,9-17H2/t20-,21?,23+/m0/s1
InChIKeyPMFUHYJZGKCNDL-AXUWQRLWSA-N
XLogP3.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone (CID 44560978) is [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1.
What is the InChIKey of [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The InChIKey is PMFUHYJZGKCNDL-AXUWQRLWSA-N. The full InChI is InChI=1S/C24H32N2O2/c27-24(21-10-14-28-17-21)26-15-20-7-8-22(23(20)16-26)19-5-3-18(4-6-19)9-13-25-11-1-2-12-25/h3-6,8,20-21,23H,1-2,7,9-17H2/t20-,21?,23+/m0/s1.
What are the key properties of [(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone has a molecular weight of 380.53 g/mol, XLogP of 3.22, 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-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 44560978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).