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

C28H34N2O — CID 44560947

IUPAC1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C28H34N2O/c1-21-6-5-16-29(21)17-15-22-9-11-24(12-10-22)26-14-13-25-19-30(20-27(25)26)28(31)18-23-7-3-2-4-8-23/h2-4,7-12,14,21,25,27H,5-6,13,15-20H2,1H3/t21-,25+,27-/m1/s1
InChIKeyHJKBNNIZQHDEIT-NKPLSRDGSA-N
MW414.59 g/mol
LogP4.82
Rot. Bonds6

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

1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone (PubChem CID 44560947) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone
PubChem CID44560947
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C28H34N2O/c1-21-6-5-16-29(21)17-15-22-9-11-24(12-10-22)26-14-13-25-19-30(20-27(25)26)28(31)18-23-7-3-2-4-8-23/h2-4,7-12,14,21,25,27H,5-6,13,15-20H2,1H3/t21-,25+,27-/m1/s1
InChIKeyHJKBNNIZQHDEIT-NKPLSRDGSA-N
XLogP4.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone (CID 44560947) is 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone is C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1.
What is the InChIKey of 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
The InChIKey is HJKBNNIZQHDEIT-NKPLSRDGSA-N. The full InChI is InChI=1S/C28H34N2O/c1-21-6-5-16-29(21)17-15-22-9-11-24(12-10-22)26-14-13-25-19-30(20-27(25)26)28(31)18-23-7-3-2-4-8-23/h2-4,7-12,14,21,25,27H,5-6,13,15-20H2,1H3/t21-,25+,27-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone has a molecular weight of 414.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenylethanone is sourced from PubChem (CID 44560947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).