(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

C25H40N2O6 — CID 154919955

IUPAC(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
SMILESO=CO.O=CO.OC1C[C@@H]2CN(Cc3ccccc3OCCCCN3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C23H36N2O2.2CH2O2/c26-22-14-20-17-25(18-21(20)15-22)16-19-8-2-3-9-23(19)27-13-7-6-12-24-10-4-1-5-11-24;2*2-1-3/h2-3,8-9,20-22,26H,1,4-7,10-18H2;2*1H,(H,2,3)/t20-,21+,22?;;
InChIKeyWJNAYJXPIZEDLN-LRZBFRADSA-N
MW464.60 g/mol
LogP2.94
Rot. Bonds8

About (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

(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 (PubChem CID 154919955) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154919955
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name(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
SMILESO=CO.O=CO.OC1C[C@@H]2CN(Cc3ccccc3OCCCCN3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C23H36N2O2.2CH2O2/c26-22-14-20-17-25(18-21(20)15-22)16-19-8-2-3-9-23(19)27-13-7-6-12-24-10-4-1-5-11-24;2*2-1-3/h2-3,8-9,20-22,26H,1,4-7,10-18H2;2*1H,(H,2,3)/t20-,21+,22?;;
InChIKeyWJNAYJXPIZEDLN-LRZBFRADSA-N
XLogP2.94
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
(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
(3aR,6aS)-2-[2-(2-ethylphenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809274
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99941786
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172909970
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
N-methyl-3-[2-(4-piperidin-1-ylbutoxy)phenyl]propanamide
CID 20719073

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=CO.O=CO.OC1C[C@@H]2CN(Cc3ccccc3OCCCCN3CCCCC3)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is WJNAYJXPIZEDLN-LRZBFRADSA-N. The full InChI is InChI=1S/C23H36N2O2.2CH2O2/c26-22-14-20-17-25(18-21(20)15-22)16-19-8-2-3-9-23(19)27-13-7-6-12-24-10-4-1-5-11-24;2*2-1-3/h2-3,8-9,20-22,26H,1,4-7,10-18H2;2*1H,(H,2,3)/t20-,21+,22?;;.
What are the key properties of (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?
(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 has a molecular weight of 464.60 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154919955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).