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

C27H40N2O3 — CID 71197253

IUPAC[(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESCOC[C@H]1CCCN1CCc1ccc([C@@H]2CC[C@@H]3CN(C(=O)C4CCOCC4)C[C@@H]32)cc1
InChIInChI=1S/C27H40N2O3/c1-31-19-24-3-2-13-28(24)14-10-20-4-6-21(7-5-20)25-9-8-23-17-29(18-26(23)25)27(30)22-11-15-32-16-12-22/h4-7,22-26H,2-3,8-19H2,1H3/t23-,24-,25+,26+/m1/s1
InChIKeyIDVNFFVBKDSHDY-XPGKHFPBSA-N
MW440.63 g/mol
LogP3.72
Rot. Bonds7

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

[(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (PubChem CID 71197253) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
PubChem CID71197253
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name[(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESCOC[C@H]1CCCN1CCc1ccc([C@@H]2CC[C@@H]3CN(C(=O)C4CCOCC4)C[C@@H]32)cc1
InChIInChI=1S/C27H40N2O3/c1-31-19-24-3-2-13-28(24)14-10-20-4-6-21(7-5-20)25-9-8-23-17-29(18-26(23)25)27(30)22-11-15-32-16-12-22/h4-7,22-26H,2-3,8-19H2,1H3/t23-,24-,25+,26+/m1/s1
InChIKeyIDVNFFVBKDSHDY-XPGKHFPBSA-N
XLogP3.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 71197240
[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 24966407
[(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
CID 173143847
[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone
CID 69113796
2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 24966055
1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
CID 143469583
[6-[4-(2-morpholin-4-ylethyl)phenyl]-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 69112949
[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 136522970
[(6R,6aR)-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclopropylmethanone
CID 69129295
4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 24965702
oxolan-3-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 71197290

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (CID 71197253) is [(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is COC[C@H]1CCCN1CCc1ccc([C@@H]2CC[C@@H]3CN(C(=O)C4CCOCC4)C[C@@H]32)cc1.
What is the InChIKey of [(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The InChIKey is IDVNFFVBKDSHDY-XPGKHFPBSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-31-19-24-3-2-13-28(24)14-10-20-4-6-21(7-5-20)25-9-8-23-17-29(18-26(23)25)27(30)22-11-15-32-16-12-22/h4-7,22-26H,2-3,8-19H2,1H3/t23-,24-,25+,26+/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
[(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone has a molecular weight of 440.63 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 71197253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).