(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane

C32H49FN4O3 — CID 176933102

IUPAC(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane
SMILESCC.COCCOCCOCC[C@H]1CN(c2cc(N3CCCCC3)ccn2)[C@H]2CCCN(c3cccc(F)c3)[C@@H]12
InChIInChI=1S/C30H43FN4O3.C2H6/c1-36-17-18-38-20-19-37-16-11-24-23-35(29-22-26(10-12-32-29)33-13-3-2-4-14-33)28-9-6-15-34(30(24)28)27-8-5-7-25(31)21-27;1-2/h5,7-8,10,12,21-22,24,28,30H,2-4,6,9,11,13-20,23H2,1H3;1-2H3/t24-,28-,30-;/m0./s1
InChIKeyAWEDPGZMLYULPA-DHOODLJNSA-N
MW556.77 g/mol
LogP5.78
Rot. Bonds12

About (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane

(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane (PubChem CID 176933102) has the molecular formula C32H49FN4O3 and a molecular weight of 556.77 g/mol. Its IUPAC name is (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane.

Molecular Properties

Compound Name(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane
PubChem CID176933102
Molecular FormulaC32H49FN4O3
Molecular Weight556.77 g/mol
Exact Mass556.38
IUPAC Name(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane
SMILESCC.COCCOCCOCC[C@H]1CN(c2cc(N3CCCCC3)ccn2)[C@H]2CCCN(c3cccc(F)c3)[C@@H]12
InChIInChI=1S/C30H43FN4O3.C2H6/c1-36-17-18-38-20-19-37-16-11-24-23-35(29-22-26(10-12-32-29)33-13-3-2-4-14-33)28-9-6-15-34(30(24)28)27-8-5-7-25(31)21-27;1-2/h5,7-8,10,12,21-22,24,28,30H,2-4,6,9,11,13-20,23H2,1H3;1-2H3/t24-,28-,30-;/m0./s1
InChIKeyAWEDPGZMLYULPA-DHOODLJNSA-N
XLogP5.78
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane?
The IUPAC name of (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane (CID 176933102) is (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane.
What is the SMILES notation for (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane?
The canonical SMILES for (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane is CC.COCCOCCOCC[C@H]1CN(c2cc(N3CCCCC3)ccn2)[C@H]2CCCN(c3cccc(F)c3)[C@@H]12.
What is the InChIKey of (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane?
The InChIKey is AWEDPGZMLYULPA-DHOODLJNSA-N. The full InChI is InChI=1S/C30H43FN4O3.C2H6/c1-36-17-18-38-20-19-37-16-11-24-23-35(29-22-26(10-12-32-29)33-13-3-2-4-14-33)28-9-6-15-34(30(24)28)27-8-5-7-25(31)21-27;1-2/h5,7-8,10,12,21-22,24,28,30H,2-4,6,9,11,13-20,23H2,1H3;1-2H3/t24-,28-,30-;/m0./s1.
What are the key properties of (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane?
(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane has a molecular weight of 556.77 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane is sourced from PubChem (CID 176933102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).