3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane

C18H22N2OS — CID 134787563

IUPAC3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C18H22N2OS/c1-21-17-8-6-14(7-9-17)19-11-15-4-5-16(12-19)20(15)13-18-3-2-10-22-18/h2-3,6-10,15-16H,4-5,11-13H2,1H3
InChIKeyPOIRTUBFEKRCRQ-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.61
Rot. Bonds4

About 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane

3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134787563) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134787563
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C18H22N2OS/c1-21-17-8-6-14(7-9-17)19-11-15-4-5-16(12-19)20(15)13-18-3-2-10-22-18/h2-3,6-10,15-16H,4-5,11-13H2,1H3
InChIKeyPOIRTUBFEKRCRQ-UHFFFAOYSA-N
XLogP3.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134787563) is 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane is COc1ccc(N2CC3CCC(C2)N3Cc2cccs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is POIRTUBFEKRCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-21-17-8-6-14(7-9-17)19-11-15-4-5-16(12-19)20(15)13-18-3-2-10-22-18/h2-3,6-10,15-16H,4-5,11-13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 314.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134787563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).