2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate

C33H39FN2O5 — CID 159588268

IUPAC2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc(C)nc4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.O=C[O-]
InChIInChI=1S/C32H37FN2O3.CH2O2/c1-4-37-30-16-22(17-31(38-5-2)32(30)23-8-11-26(33)12-9-23)20-35-15-14-27-24(10-13-28(27)35)18-29(36)25-7-6-21(3)34-19-25;2-1-3/h6-9,11-12,16-17,19,24,27-28H,4-5,10,13-15,18,20H2,1-3H3;1H,(H,2,3)/t24?,27-,28+;/m0./s1
InChIKeyMJXFBLNPNCOUAR-WSZVUJEBSA-N
MW562.68 g/mol
LogP3.82
Rot. Bonds10

About 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate

2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate (PubChem CID 159588268) has the molecular formula C33H39FN2O5 and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate
PubChem CID159588268
Molecular FormulaC33H39FN2O5
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC Name2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc(C)nc4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.O=C[O-]
InChIInChI=1S/C32H37FN2O3.CH2O2/c1-4-37-30-16-22(17-31(38-5-2)32(30)23-8-11-26(33)12-9-23)20-35-15-14-27-24(10-13-28(27)35)18-29(36)25-7-6-21(3)34-19-25;2-1-3/h6-9,11-12,16-17,19,24,27-28H,4-5,10,13-15,18,20H2,1-3H3;1H,(H,2,3)/t24?,27-,28+;/m0./s1
InChIKeyMJXFBLNPNCOUAR-WSZVUJEBSA-N
XLogP3.82
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate?
The IUPAC name of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate (CID 159588268) is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate.
What is the SMILES notation for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate?
The canonical SMILES for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate is CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc(C)nc4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.O=C[O-].
What is the InChIKey of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate?
The InChIKey is MJXFBLNPNCOUAR-WSZVUJEBSA-N. The full InChI is InChI=1S/C32H37FN2O3.CH2O2/c1-4-37-30-16-22(17-31(38-5-2)32(30)23-8-11-26(33)12-9-23)20-35-15-14-27-24(10-13-28(27)35)18-29(36)25-7-6-21(3)34-19-25;2-1-3/h6-9,11-12,16-17,19,24,27-28H,4-5,10,13-15,18,20H2,1-3H3;1H,(H,2,3)/t24?,27-,28+;/m0./s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate?
2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate has a molecular weight of 562.68 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(6-methyl-3-pyridinyl)ethanone formate is sourced from PubChem (CID 159588268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).