2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine

C25H30N2OS2 — CID 54526557

IUPAC2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
SMILESCOc1ccccc1CNC1CC2CCN(CC2)C1C(c1cccs1)c1cccs1
InChIInChI=1S/C25H30N2OS2/c1-28-21-7-3-2-6-19(21)17-26-20-16-18-10-12-27(13-11-18)25(20)24(22-8-4-14-29-22)23-9-5-15-30-23/h2-9,14-15,18,20,24-26H,10-13,16-17H2,1H3
InChIKeyYTMXRQXAXIYMOM-UHFFFAOYSA-N
MW438.66 g/mol
LogP5.59
Rot. Bonds7

About 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine

2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine (PubChem CID 54526557) has the molecular formula C25H30N2OS2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine.

Molecular Properties

Compound Name2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
PubChem CID54526557
Molecular FormulaC25H30N2OS2
Molecular Weight438.66 g/mol
Exact Mass438.18
IUPAC Name2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
SMILESCOc1ccccc1CNC1CC2CCN(CC2)C1C(c1cccs1)c1cccs1
InChIInChI=1S/C25H30N2OS2/c1-28-21-7-3-2-6-19(21)17-26-20-16-18-10-12-27(13-11-18)25(20)24(22-8-4-14-29-22)23-9-5-15-30-23/h2-9,14-15,18,20,24-26H,10-13,16-17H2,1H3
InChIKeyYTMXRQXAXIYMOM-UHFFFAOYSA-N
XLogP5.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
The IUPAC name of 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine (CID 54526557) is 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine.
What is the SMILES notation for 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
The canonical SMILES for 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine is COc1ccccc1CNC1CC2CCN(CC2)C1C(c1cccs1)c1cccs1.
What is the InChIKey of 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
The InChIKey is YTMXRQXAXIYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS2/c1-28-21-7-3-2-6-19(21)17-26-20-16-18-10-12-27(13-11-18)25(20)24(22-8-4-14-29-22)23-9-5-15-30-23/h2-9,14-15,18,20,24-26H,10-13,16-17H2,1H3.
What are the key properties of 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine has a molecular weight of 438.66 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine is sourced from PubChem (CID 54526557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).