methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate

C26H32N2O4S — CID 129055540

About methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate

methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate (PubChem CID 129055540) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
• PubChem CID: 129055540
• Molecular Formula: C26H32N2O4S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.21
• IUPAC Name: methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)OC
• InChI: InChI=1S/C26H32N2O4S/c1-7-16-10-17(11-19(16)26(29)31-6)32-23-12-20(25-28-21(13-33-25)14(2)3)27-24-15(4)22(30-5)9-8-18(23)24/h8-9,12-14,16-17,19H,7,10-11H2,1-6H3/t16-,17+,19-/m1/s1
• InChIKey: QNJZMDGXMCTYGR-ZIFCJYIRSA-N
• XLogP: 6.16
• TPSA: 70.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?

The IUPAC name of methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate (CID 129055540) is methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate.

What is the SMILES notation for methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?

The canonical SMILES for methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate is CC[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)OC.

What is the InChIKey of methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?

The InChIKey is QNJZMDGXMCTYGR-ZIFCJYIRSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-7-16-10-17(11-19(16)26(29)31-6)32-23-12-20(25-28-21(13-33-25)14(2)3)27-24-15(4)22(30-5)9-8-18(23)24/h8-9,12-14,16-17,19H,7,10-11H2,1-6H3/t16-,17+,19-/m1/s1.

What are the key properties of methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?

methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 129055540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).