tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

C31H36ClF3N4O5S — CID 70252200

IUPACtert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36ClF3N4O5S/c1-7-8-9-10-13-38(5)28(40)21-14-18(16-39(21)29(41)44-30(2,3)4)43-23-15-20(27-37-24(17-45-27)31(33,34)35)36-26-19(23)11-12-22(42-6)25(26)32/h7,11-12,15,17-18,21H,1,8-10,13-14,16H2,2-6H3/t18-,21?/m0/s1
InChIKeyDEZQMAVAAQAQIG-YMXDCFFPSA-N
MW669.17 g/mol
LogP7.61
Rot. Bonds10

About tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70252200) has the molecular formula C31H36ClF3N4O5S and a molecular weight of 669.17 g/mol. Its IUPAC name is tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70252200
Molecular FormulaC31H36ClF3N4O5S
Molecular Weight669.17 g/mol
Exact Mass668.20
IUPAC Nametert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36ClF3N4O5S/c1-7-8-9-10-13-38(5)28(40)21-14-18(16-39(21)29(41)44-30(2,3)4)43-23-15-20(27-37-24(17-45-27)31(33,34)35)36-26-19(23)11-12-22(42-6)25(26)32/h7,11-12,15,17-18,21H,1,8-10,13-14,16H2,2-6H3/t18-,21?/m0/s1
InChIKeyDEZQMAVAAQAQIG-YMXDCFFPSA-N
XLogP7.61
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.17
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 70252200) is tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is C=CCCCCN(C)C(=O)C1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DEZQMAVAAQAQIG-YMXDCFFPSA-N. The full InChI is InChI=1S/C31H36ClF3N4O5S/c1-7-8-9-10-13-38(5)28(40)21-14-18(16-39(21)29(41)44-30(2,3)4)43-23-15-20(27-37-24(17-45-27)31(33,34)35)36-26-19(23)11-12-22(42-6)25(26)32/h7,11-12,15,17-18,21H,1,8-10,13-14,16H2,2-6H3/t18-,21?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 669.17 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70252200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).