methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C22H25N3O3S — CID 165426869

IUPACmethyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1cccc2c1NCCC2
InChIInChI=1S/C22H25N3O3S/c1-28-21(27)22(10-15-12-29-13-24-15)11-16-7-8-18(22)25(16)20(26)17-6-2-4-14-5-3-9-23-19(14)17/h2,4,6,12-13,16,18,23H,3,5,7-11H2,1H3/t16-,18+,22+/m1/s1
InChIKeyNXABVFCOPWQFFL-NRJQMVOHSA-N
MW411.53 g/mol
LogP3.28
Rot. Bonds4

About methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 165426869) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID165426869
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namemethyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1cccc2c1NCCC2
InChIInChI=1S/C22H25N3O3S/c1-28-21(27)22(10-15-12-29-13-24-15)11-16-7-8-18(22)25(16)20(26)17-6-2-4-14-5-3-9-23-19(14)17/h2,4,6,12-13,16,18,23H,3,5,7-11H2,1H3/t16-,18+,22+/m1/s1
InChIKeyNXABVFCOPWQFFL-NRJQMVOHSA-N
XLogP3.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 171316686
methyl (1S,2R,4R)-7-(3-methyl-1-benzofuran-2-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690939
methyl (1S,2R,4R)-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
methyl (1S,2R,4R)-7-(benzenesulfonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164695066
methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427760
methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165428697
(1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135119305
(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503815
(1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169420406
(2-ethylpiperidin-1-yl)-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
CID 62213479
3-ethyl-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-one
CID 63603518
[4-(1-hydroxyethyl)piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
CID 106836042

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 165426869) is methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1cccc2c1NCCC2.
What is the InChIKey of methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NXABVFCOPWQFFL-NRJQMVOHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-28-21(27)22(10-15-12-29-13-24-15)11-16-7-8-18(22)25(16)20(26)17-6-2-4-14-5-3-9-23-19(14)17/h2,4,6,12-13,16,18,23H,3,5,7-11H2,1H3/t16-,18+,22+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 165426869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).