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

C23H34N2O2 — CID 69067342

IUPAC[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
SMILESO=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCCCCC1
InChIInChI=1S/C23H34N2O2/c26-23(25-14-3-1-2-4-15-25)19-9-11-22(12-10-19)27-16-6-13-24-17-20-7-5-8-21(20)18-24/h9-12,20-21H,1-8,13-18H2
InChIKeyLBFCQFDCCMQPNO-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.20
Rot. Bonds6

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

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone (PubChem CID 69067342) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
PubChem CID69067342
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
SMILESO=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCCCCC1
InChIInChI=1S/C23H34N2O2/c26-23(25-14-3-1-2-4-15-25)19-9-11-22(12-10-19)27-16-6-13-24-17-20-7-5-8-21(20)18-24/h9-12,20-21H,1-8,13-18H2
InChIKeyLBFCQFDCCMQPNO-UHFFFAOYSA-N
XLogP4.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chlorophenyl)piperazin-1-yl]methanone
CID 172723327
[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-[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]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 172785381
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone
CID 175740762
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
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-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597

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]-(azepan-1-yl)methanone?
The IUPAC name of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone (CID 69067342) is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-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]-(azepan-1-yl)methanone?
The canonical SMILES for [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone is O=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCCCCC1.
What is the InChIKey of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone?
The InChIKey is LBFCQFDCCMQPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c26-23(25-14-3-1-2-4-15-25)19-9-11-22(12-10-19)27-16-6-13-24-17-20-7-5-8-21(20)18-24/h9-12,20-21H,1-8,13-18H2.
What are the key properties of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone?
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone has a molecular weight of 370.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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]-(azepan-1-yl)methanone is sourced from PubChem (CID 69067342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).