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

C27H40N2O2 — CID 71197240

IUPAC1-[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
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(C(=O)CC4CCOCC4)CC32)cc1
InChIInChI=1S/C27H40N2O2/c1-20-3-2-13-28(20)14-10-21-4-6-23(7-5-21)25-9-8-24-18-29(19-26(24)25)27(30)17-22-11-15-31-16-12-22/h4-7,20,22,24-26H,2-3,8-19H2,1H3
InChIKeyBHORIEYYNJPDTP-UHFFFAOYSA-N
MW424.63 g/mol
LogP4.48
Rot. Bonds6

About 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

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 (PubChem CID 71197240) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71197240
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name1-[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
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(C(=O)CC4CCOCC4)CC32)cc1
InChIInChI=1S/C27H40N2O2/c1-20-3-2-13-28(20)14-10-21-4-6-23(7-5-21)25-9-8-24-18-29(19-26(24)25)27(30)17-22-11-15-31-16-12-22/h4-7,20,22,24-26H,2-3,8-19H2,1H3
InChIKeyBHORIEYYNJPDTP-UHFFFAOYSA-N
XLogP4.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

Methanone,[(3aR,6aR)-3,3a,4,6a-tetrahydro-6-[4-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]phenyl]cyclopenta[c]pyrrol-2(1H)-yl](tetrahydro-2H-pyran-4-yl)-
CID 44560976
1-(2,5-Dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one
CID 122138238
[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 69113575
[(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 71197337
[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 24964639
rac-(1R,3aR,6aS)-1-(3-fluorophenyl)-N,N-dimethyl-5-(tetrahydro-2H-pyran-4-ylacetyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide
CID 168063360
rac-(1S,3aR,6aS)-2-acetyl-1-(3-fluorophenyl)-5-(tetrahydro-2H-pyran-4-ylacetyl)octahydropyrrolo[3,4-c]pyrrole
CID 168063818
[(3aR,4S,6aS)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 16112863
[4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 24965001
N-methyl-1-[2-[4-[2-(oxane-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 24965354
1-[2-[4-[2-(oxane-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 24966404
oxan-4-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 69112931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCN1CCc1ccc(C2CCC3CN(C(=O)CC4CCOCC4)CC32)cc1.
What is the InChIKey of 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?
The InChIKey is BHORIEYYNJPDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-20-3-2-13-28(20)14-10-21-4-6-23(7-5-21)25-9-8-24-18-29(19-26(24)25)27(30)17-22-11-15-31-16-12-22/h4-7,20,22,24-26H,2-3,8-19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 424.63 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71197240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).