1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane

C49H66BrCl2N9O6S2 — CID 157187119

About 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane

1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane (PubChem CID 157187119) has the molecular formula C49H66BrCl2N9O6S2 and a molecular weight of 1092.07 g/mol. Its IUPAC name is 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane.

Molecular Properties

• Compound Name: 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane
• PubChem CID: 157187119
• Molecular Formula: C49H66BrCl2N9O6S2
• Molecular Weight: 1092.07 g/mol
• Exact Mass: 1089.31
• IUPAC Name: 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane
• SMILES: BrCCN1CCCCC1.C.CC(C)Nc1nc(-c2cc(=O)c3ccc(O)c(Cl)c3[nH]2)cs1.CC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3[nH]2)cs1
• InChI: InChI=1S/C26H34ClN5O4S.C15H14ClN3O2S.C7H14BrN.CH4/c1-16(2)28-24-30-19(15-37-24)18-14-20(33)17-6-7-21(22(27)23(17)29-18)35-13-12-31-8-10-32(11-9-31)25(34)36-26(3,4)5;1-7(2)17-15-19-10(6-22-15)9-5-12(21)8-3-4-11(20)13(16)14(8)18-9;8-4-7-9-5-2-1-3-6-9;/h6-7,14-16H,8-13H2,1-5H3,(H,28,30)(H,29,33);3-7,20H,1-2H3,(H,17,19)(H,18,21);1-7H2;1H4
• InChIKey: APGFDNNTWBTBJZ-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 181.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.07
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane?

The IUPAC name of 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane (CID 157187119) is 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane.

What is the SMILES notation for 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane?

The canonical SMILES for 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane is BrCCN1CCCCC1.C.CC(C)Nc1nc(-c2cc(=O)c3ccc(O)c(Cl)c3[nH]2)cs1.CC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3[nH]2)cs1.

What is the InChIKey of 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane?

The InChIKey is APGFDNNTWBTBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4S.C15H14ClN3O2S.C7H14BrN.CH4/c1-16(2)28-24-30-19(15-37-24)18-14-20(33)17-6-7-21(22(27)23(17)29-18)35-13-12-31-8-10-32(11-9-31)25(34)36-26(3,4)5;1-7(2)17-15-19-10(6-22-15)9-5-12(21)8-3-4-11(20)13(16)14(8)18-9;8-4-7-9-5-2-1-3-6-9;/h6-7,14-16H,8-13H2,1-5H3,(H,28,30)(H,29,33);3-7,20H,1-2H3,(H,17,19)(H,18,21);1-7H2;1H4.

What are the key properties of 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane?

1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane has a molecular weight of 1092.07 g/mol, XLogP of 11.39, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromoethyl)piperidine;tert-butyl 4-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]piperazine-1-carboxylate;8-chloro-7-hydroxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;methane is sourced from PubChem (CID 157187119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).