N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine

C29H39FN6O2 — CID 69293265

IUPACN-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C29H39FN6O2/c1-34-13-3-5-24(34)11-12-31-17-23-4-2-6-28(32-23)37-20-21-7-9-25-19-36(15-14-35(25)18-21)29-26-16-22(30)8-10-27(26)38-33-29/h2,4,6,8,10,16,21,24-25,31H,3,5,7,9,11-15,17-20H2,1H3
InChIKeyTXIDBESHVYMFIZ-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.92
Rot. Bonds9

About N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine

N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine (PubChem CID 69293265) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
PubChem CID69293265
Molecular FormulaC29H39FN6O2
Molecular Weight522.67 g/mol
Exact Mass522.31
IUPAC NameN-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C29H39FN6O2/c1-34-13-3-5-24(34)11-12-31-17-23-4-2-6-28(32-23)37-20-21-7-9-25-19-36(15-14-35(25)18-21)29-26-16-22(30)8-10-27(26)38-33-29/h2,4,6,8,10,16,21,24-25,31H,3,5,7,9,11-15,17-20H2,1H3
InChIKeyTXIDBESHVYMFIZ-UHFFFAOYSA-N
XLogP3.92
TPSA69.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The IUPAC name of N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine (CID 69293265) is N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine.
What is the SMILES notation for N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The canonical SMILES for N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine is CN1CCCC1CCNCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)n1.
What is the InChIKey of N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The InChIKey is TXIDBESHVYMFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-34-13-3-5-24(34)11-12-31-17-23-4-2-6-28(32-23)37-20-21-7-9-25-19-36(15-14-35(25)18-21)29-26-16-22(30)8-10-27(26)38-33-29/h2,4,6,8,10,16,21,24-25,31H,3,5,7,9,11-15,17-20H2,1H3.
What are the key properties of N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine has a molecular weight of 522.67 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine is sourced from PubChem (CID 69293265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).