[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone

C27H34ClN3O2 — CID 172723327

IUPAC[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN3O2/c28-24-7-9-25(10-8-24)30-14-16-31(17-15-30)27(32)21-5-11-26(12-6-21)33-18-2-13-29-19-22-3-1-4-23(22)20-29/h5-12,22-23H,1-4,13-20H2
InChIKeyGUSWPMNJPDULPM-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.80
Rot. Bonds7

About [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 172723327) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
PubChem CID172723327
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN3O2/c28-24-7-9-25(10-8-24)30-14-16-31(17-15-30)27(32)21-5-11-26(12-6-21)33-18-2-13-29-19-22-3-1-4-23(22)20-29/h5-12,22-23H,1-4,13-20H2
InChIKeyGUSWPMNJPDULPM-UHFFFAOYSA-N
XLogP4.80
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 172740266
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 172785381
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzoyl]morpholin-2-one
CID 175740761
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone
CID 175740762
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
CID 59250125
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-phenylbenzamide
CID 69063215
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone (CID 172723327) is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is GUSWPMNJPDULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c28-24-7-9-25(10-8-24)30-14-16-31(17-15-30)27(32)21-5-11-26(12-6-21)33-18-2-13-29-19-22-3-1-4-23(22)20-29/h5-12,22-23H,1-4,13-20H2.
What are the key properties of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 468.04 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 172723327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).