methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate

C33H43N3O5S — CID 91506360

About methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate

methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate (PubChem CID 91506360) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate
• PubChem CID: 91506360
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate
• SMILES: C=CCCCCN(C)C(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CC1CC(=O)OC
• InChI: InChI=1S/C33H43N3O5S/c1-8-9-10-11-14-36(5)33(38)25-17-23(15-22(25)16-30(37)40-7)41-29-18-26(32-35-27(19-42-32)20(2)3)34-31-21(4)28(39-6)13-12-24(29)31/h8,12-13,18-20,22-23,25H,1,9-11,14-17H2,2-7H3
• InChIKey: QZEDMLBQZXKMHD-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate?

The IUPAC name of methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate (CID 91506360) is methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate.

What is the SMILES notation for methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate?

The canonical SMILES for methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate is C=CCCCCN(C)C(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CC1CC(=O)OC.

What is the InChIKey of methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate?

The InChIKey is QZEDMLBQZXKMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-8-9-10-11-14-36(5)33(38)25-17-23(15-22(25)16-30(37)40-7)41-29-18-26(32-35-27(19-42-32)20(2)3)34-31-21(4)28(39-6)13-12-24(29)31/h8,12-13,18-20,22-23,25H,1,9-11,14-17H2,2-7H3.

What are the key properties of methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate?

methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate has a molecular weight of 593.79 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate is sourced from PubChem (CID 91506360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).