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

C27H32N2O — CID 44560635

IUPAC[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C27H32N2O/c1-20-6-5-16-28(20)17-15-21-9-11-22(12-10-21)25-14-13-24-18-29(19-26(24)25)27(30)23-7-3-2-4-8-23/h2-4,7-12,14,20,24,26H,5-6,13,15-19H2,1H3/t20-,24+,26-/m1/s1
InChIKeyCXSRZRVFUKIDBY-UGIARPQZSA-N
MW400.57 g/mol
LogP4.89
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]-phenylmethanone

[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone (PubChem CID 44560635) has the molecular formula C27H32N2O and a molecular weight of 400.57 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]-phenylmethanone.

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]-phenylmethanone
PubChem CID44560635
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
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]-phenylmethanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C27H32N2O/c1-20-6-5-16-28(20)17-15-21-9-11-22(12-10-21)25-14-13-24-18-29(19-26(24)25)27(30)23-7-3-2-4-8-23/h2-4,7-12,14,20,24,26H,5-6,13,15-19H2,1H3/t20-,24+,26-/m1/s1
InChIKeyCXSRZRVFUKIDBY-UGIARPQZSA-N
XLogP4.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone 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]-phenylmethanone?
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]-phenylmethanone (CID 44560635) is [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone.
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]-phenylmethanone?
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]-phenylmethanone is C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4ccccc4)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]-phenylmethanone?
The InChIKey is CXSRZRVFUKIDBY-UGIARPQZSA-N. The full InChI is InChI=1S/C27H32N2O/c1-20-6-5-16-28(20)17-15-21-9-11-22(12-10-21)25-14-13-24-18-29(19-26(24)25)27(30)23-7-3-2-4-8-23/h2-4,7-12,14,20,24,26H,5-6,13,15-19H2,1H3/t20-,24+,26-/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]-phenylmethanone?
[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone has a molecular weight of 400.57 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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]-phenylmethanone is sourced from PubChem (CID 44560635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).