[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

C25H32N4O — CID 69113796

IUPAC[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
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(C(=O)c4cnccn4)CC32)cc1
InChIInChI=1S/C25H32N4O/c1-18-3-2-13-28(18)14-10-19-4-6-20(7-5-19)22-9-8-21-16-29(17-23(21)22)25(30)24-15-26-11-12-27-24/h4-7,11-12,15,18,21-23H,2-3,8-10,13-14,16-17H2,1H3
InChIKeyDATZZPIZXBCNJR-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.77
Rot. Bonds5

About [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

[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 (PubChem CID 69113796) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69113796
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name[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
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(C(=O)c4cnccn4)CC32)cc1
InChIInChI=1S/C25H32N4O/c1-18-3-2-13-28(18)14-10-19-4-6-20(7-5-19)22-9-8-21-16-29(17-23(21)22)25(30)24-15-26-11-12-27-24/h4-7,11-12,15,18,21-23H,2-3,8-10,13-14,16-17H2,1H3
InChIKeyDATZZPIZXBCNJR-UHFFFAOYSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

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
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
[(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
[(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,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 24966051
[(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]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 24966407
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95532367
[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
CID 95795699
(3-ethylpiperidin-1-yl)-pyrazin-2-ylmethanone
CID 86981201
[(3R)-3-(methylamino)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 94475780

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1CCCN1CCc1ccc(C2CCC3CN(C(=O)c4cnccn4)CC32)cc1.
What is the InChIKey of [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?
The InChIKey is DATZZPIZXBCNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-18-3-2-13-28(18)14-10-19-4-6-20(7-5-19)22-9-8-21-16-29(17-23(21)22)25(30)24-15-26-11-12-27-24/h4-7,11-12,15,18,21-23H,2-3,8-10,13-14,16-17H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 404.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69113796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).