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

C21H30N2O4 — CID 175740762

IUPAC[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone
SMILESO=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCOCC1O
InChIInChI=1S/C21H30N2O4/c24-20-15-26-12-10-23(20)21(25)16-5-7-19(8-6-16)27-11-2-9-22-13-17-3-1-4-18(17)14-22/h5-8,17-18,20,24H,1-4,9-15H2
InChIKeyOTYUYQBSWZIFKF-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.98
Rot. Bonds6

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

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone (PubChem CID 175740762) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone.

Molecular Properties

Compound Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone
PubChem CID175740762
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone
SMILESO=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCOCC1O
InChIInChI=1S/C21H30N2O4/c24-20-15-26-12-10-23(20)21(25)16-5-7-19(8-6-16)27-11-2-9-22-13-17-3-1-4-18(17)14-22/h5-8,17-18,20,24H,1-4,9-15H2
InChIKeyOTYUYQBSWZIFKF-UHFFFAOYSA-N
XLogP1.98
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-(azepan-1-yl)methanone
CID 69067342
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-(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-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
[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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-phenylbenzamide
CID 69063215
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid
CID 69065089
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
[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]-(3-hydroxymorpholin-4-yl)methanone?
The IUPAC name of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone (CID 175740762) is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-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]-(3-hydroxymorpholin-4-yl)methanone?
The canonical SMILES for [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone is O=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCOCC1O.
What is the InChIKey of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone?
The InChIKey is OTYUYQBSWZIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-20-15-26-12-10-23(20)21(25)16-5-7-19(8-6-16)27-11-2-9-22-13-17-3-1-4-18(17)14-22/h5-8,17-18,20,24H,1-4,9-15H2.
What are the key properties of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone?
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone has a molecular weight of 374.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(3-hydroxymorpholin-4-yl)methanone is sourced from PubChem (CID 175740762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).