(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane

C37H63FN4O2 — CID 176933365

IUPAC(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane
SMILESCC.CC.CCCC.CCCOCCOCC1CCN(c2ccnc(N3CC[C@@H]4[C@H]3CCCN4c3cccc(F)c3)c2)CC1
InChIInChI=1S/C29H41FN4O2.C4H10.2C2H6/c1-2-17-35-18-19-36-22-23-9-14-32(15-10-23)25-8-12-31-29(21-25)34-16-11-28-27(34)7-4-13-33(28)26-6-3-5-24(30)20-26;1-3-4-2;2*1-2/h3,5-6,8,12,20-21,23,27-28H,2,4,7,9-11,13-19,22H2,1H3;3-4H2,1-2H3;2*1-2H3/t27-,28-;;;/m1.../s1
InChIKeyPYLZXTKOBYXAQV-CRMRIEQBSA-N
MW614.94 g/mol
LogP8.99
Rot. Bonds11

About (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane

(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane (PubChem CID 176933365) has the molecular formula C37H63FN4O2 and a molecular weight of 614.94 g/mol. Its IUPAC name is (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane.

Molecular Properties

Compound Name(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane
PubChem CID176933365
Molecular FormulaC37H63FN4O2
Molecular Weight614.94 g/mol
Exact Mass614.49
IUPAC Name(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane
SMILESCC.CC.CCCC.CCCOCCOCC1CCN(c2ccnc(N3CC[C@@H]4[C@H]3CCCN4c3cccc(F)c3)c2)CC1
InChIInChI=1S/C29H41FN4O2.C4H10.2C2H6/c1-2-17-35-18-19-36-22-23-9-14-32(15-10-23)25-8-12-31-29(21-25)34-16-11-28-27(34)7-4-13-33(28)26-6-3-5-24(30)20-26;1-3-4-2;2*1-2/h3,5-6,8,12,20-21,23,27-28H,2,4,7,9-11,13-19,22H2,1H3;3-4H2,1-2H3;2*1-2H3/t27-,28-;;;/m1.../s1
InChIKeyPYLZXTKOBYXAQV-CRMRIEQBSA-N
XLogP8.99
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane?
The IUPAC name of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane (CID 176933365) is (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane.
What is the SMILES notation for (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane?
The canonical SMILES for (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane is CC.CC.CCCC.CCCOCCOCC1CCN(c2ccnc(N3CC[C@@H]4[C@H]3CCCN4c3cccc(F)c3)c2)CC1.
What is the InChIKey of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane?
The InChIKey is PYLZXTKOBYXAQV-CRMRIEQBSA-N. The full InChI is InChI=1S/C29H41FN4O2.C4H10.2C2H6/c1-2-17-35-18-19-36-22-23-9-14-32(15-10-23)25-8-12-31-29(21-25)34-16-11-28-27(34)7-4-13-33(28)26-6-3-5-24(30)20-26;1-3-4-2;2*1-2/h3,5-6,8,12,20-21,23,27-28H,2,4,7,9-11,13-19,22H2,1H3;3-4H2,1-2H3;2*1-2H3/t27-,28-;;;/m1.../s1.
What are the key properties of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane?
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane has a molecular weight of 614.94 g/mol, XLogP of 8.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane is sourced from PubChem (CID 176933365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).