3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine

C24H29N3OS — CID 91332169

IUPAC3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCOc1ccc2nc(CN3CC4CCC(C3)C4NCc3ccsc3)cc(C)c2c1
InChIInChI=1S/C24H29N3OS/c1-16-9-20(26-23-6-5-21(28-2)10-22(16)23)14-27-12-18-3-4-19(13-27)24(18)25-11-17-7-8-29-15-17/h5-10,15,18-19,24-25H,3-4,11-14H2,1-2H3
InChIKeySQCRGAKWMNAKFY-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.61
Rot. Bonds6

About 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine

3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 91332169) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID91332169
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCOc1ccc2nc(CN3CC4CCC(C3)C4NCc3ccsc3)cc(C)c2c1
InChIInChI=1S/C24H29N3OS/c1-16-9-20(26-23-6-5-21(28-2)10-22(16)23)14-27-12-18-3-4-19(13-27)24(18)25-11-17-7-8-29-15-17/h5-10,15,18-19,24-25H,3-4,11-14H2,1-2H3
InChIKeySQCRGAKWMNAKFY-UHFFFAOYSA-N
XLogP4.61
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine (CID 91332169) is 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine is COc1ccc2nc(CN3CC4CCC(C3)C4NCc3ccsc3)cc(C)c2c1.
What is the InChIKey of 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is SQCRGAKWMNAKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-16-9-20(26-23-6-5-21(28-2)10-22(16)23)14-27-12-18-3-4-19(13-27)24(18)25-11-17-7-8-29-15-17/h5-10,15,18-19,24-25H,3-4,11-14H2,1-2H3.
What are the key properties of 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine?
3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 407.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-4-methylquinolin-2-yl)methyl]-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 91332169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).