(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid

C25H40N2O5 — CID 154922775

IUPAC(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
SMILESCc1cc(CN2CCC(C)CC2)c(C)c(CN2C[C@H]3CC(O)C[C@H]3C2)c1.O=CO.O=CO
InChIInChI=1S/C23H36N2O.2CH2O2/c1-16-4-6-24(7-5-16)12-19-8-17(2)9-20(18(19)3)13-25-14-21-10-23(26)11-22(21)15-25;2*2-1-3/h8-9,16,21-23,26H,4-7,10-15H2,1-3H3;2*1H,(H,2,3)/t21-,22+,23?;;
InChIKeyIVPZRFUQFFMBOH-KMLHKAFLSA-N
MW448.60 g/mol
LogP3.14
Rot. Bonds4

About (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid

(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid (PubChem CID 154922775) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
PubChem CID154922775
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
SMILESCc1cc(CN2CCC(C)CC2)c(C)c(CN2C[C@H]3CC(O)C[C@H]3C2)c1.O=CO.O=CO
InChIInChI=1S/C23H36N2O.2CH2O2/c1-16-4-6-24(7-5-16)12-19-8-17(2)9-20(18(19)3)13-25-14-21-10-23(26)11-22(21)15-25;2*2-1-3/h8-9,16,21-23,26H,4-7,10-15H2,1-3H3;2*1H,(H,2,3)/t21-,22+,23?;;
InChIKeyIVPZRFUQFFMBOH-KMLHKAFLSA-N
XLogP3.14
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]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

(2R)-4-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,2-dimethylpiperazine
CID 99946878
1-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-phenylhydrazine
CID 169385846
[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 168535340
[5-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 90649431
1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 131917300
1-[[2,5-dimethyl-3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine
CID 99928526
(3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154905569
2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
CID 135094228
(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
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone
CID 159734505

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
The IUPAC name of (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid (CID 154922775) is (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid.
What is the SMILES notation for (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
The canonical SMILES for (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid is Cc1cc(CN2CCC(C)CC2)c(C)c(CN2C[C@H]3CC(O)C[C@H]3C2)c1.O=CO.O=CO.
What is the InChIKey of (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
The InChIKey is IVPZRFUQFFMBOH-KMLHKAFLSA-N. The full InChI is InChI=1S/C23H36N2O.2CH2O2/c1-16-4-6-24(7-5-16)12-19-8-17(2)9-20(18(19)3)13-25-14-21-10-23(26)11-22(21)15-25;2*2-1-3/h8-9,16,21-23,26H,4-7,10-15H2,1-3H3;2*1H,(H,2,3)/t21-,22+,23?;;.
What are the key properties of (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid has a molecular weight of 448.60 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid is sourced from PubChem (CID 154922775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).