(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C21H33N3O — CID 77088681

IUPAC(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1ccc(OCCCN2CCCCC2)c(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C21H33N3O/c1-4-9-23(10-5-1)11-6-12-25-21-8-3-2-7-18(21)15-24-16-19-13-22-14-20(19)17-24/h2-3,7-8,19-20,22H,1,4-6,9-17H2/t19-,20+
InChIKeyLRWISGWHFYABFE-BGYRXZFFSA-N
MW343.52 g/mol
LogP2.59
Rot. Bonds7

About (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 77088681) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID77088681
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1ccc(OCCCN2CCCCC2)c(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C21H33N3O/c1-4-9-23(10-5-1)11-6-12-25-21-8-3-2-7-18(21)15-24-16-19-13-22-14-20(19)17-24/h2-3,7-8,19-20,22H,1,4-6,9-17H2/t19-,20+
InChIKeyLRWISGWHFYABFE-BGYRXZFFSA-N
XLogP2.59
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137343050
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99941786
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
(3aS,6aR)-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154919955
(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919057
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
CID 99945435

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 77088681) is (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is c1ccc(OCCCN2CCCCC2)c(CN2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LRWISGWHFYABFE-BGYRXZFFSA-N. The full InChI is InChI=1S/C21H33N3O/c1-4-9-23(10-5-1)11-6-12-25-21-8-3-2-7-18(21)15-24-16-19-13-22-14-20(19)17-24/h2-3,7-8,19-20,22H,1,4-6,9-17H2/t19-,20+.
What are the key properties of (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 343.52 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 77088681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).