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

C26H36N2O2 — CID 44560976

IUPAC[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1
InChIInChI=1S/C26H36N2O2/c1-19-3-2-13-27(19)14-10-20-4-6-21(7-5-20)24-9-8-23-17-28(18-25(23)24)26(29)22-11-15-30-16-12-22/h4-7,9,19,22-23,25H,2-3,8,10-18H2,1H3/t19-,23+,25-/m1/s1
InChIKeyKTVGKRKFCUTGRP-HFRGRHLUSA-N
MW408.59 g/mol
LogP4.00
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]-(oxan-4-yl)methanone

[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (PubChem CID 44560976) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 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]-(oxan-4-yl)methanone.

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]-(oxan-4-yl)methanone
PubChem CID44560976
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
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]-(oxan-4-yl)methanone
SMILESC[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1
InChIInChI=1S/C26H36N2O2/c1-19-3-2-13-27(19)14-10-20-4-6-21(7-5-20)24-9-8-23-17-28(18-25(23)24)26(29)22-11-15-30-16-12-22/h4-7,9,19,22-23,25H,2-3,8,10-18H2,1H3/t19-,23+,25-/m1/s1
InChIKeyKTVGKRKFCUTGRP-HFRGRHLUSA-N
XLogP4.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-(oxan-4-yl)methanone?
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]-(oxan-4-yl)methanone (CID 44560976) is [(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.
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]-(oxan-4-yl)methanone?
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]-(oxan-4-yl)methanone is C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)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]-(oxan-4-yl)methanone?
The InChIKey is KTVGKRKFCUTGRP-HFRGRHLUSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-19-3-2-13-27(19)14-10-20-4-6-21(7-5-20)24-9-8-23-17-28(18-25(23)24)26(29)22-11-15-30-16-12-22/h4-7,9,19,22-23,25H,2-3,8,10-18H2,1H3/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]-(oxan-4-yl)methanone?
[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone has a molecular weight of 408.59 g/mol, XLogP of 4.00, 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]-(oxan-4-yl)methanone is sourced from PubChem (CID 44560976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).