tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate

C30H41N5O2S — CID 46189415

IUPACtert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccnc2ccccc12
InChIInChI=1S/C30H41N5O2S/c1-5-20-19-34-16-13-21(20)17-26(34)27(24-12-14-31-25-11-7-6-10-23(24)25)33-28(38)32-18-22-9-8-15-35(22)29(36)37-30(2,3)4/h5-7,10-12,14,20-22,26-27H,1,8-9,13,15-19H2,2-4H3,(H2,32,33,38)/t20-,21-,22-,26-,27-/m0/s1
InChIKeyJKXFNPBLYZWQNL-UBJSKUQYSA-N
MW535.76 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 46189415) has the molecular formula C30H41N5O2S and a molecular weight of 535.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID46189415
Molecular FormulaC30H41N5O2S
Molecular Weight535.76 g/mol
Exact Mass535.30
IUPAC Nametert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccnc2ccccc12
InChIInChI=1S/C30H41N5O2S/c1-5-20-19-34-16-13-21(20)17-26(34)27(24-12-14-31-25-11-7-6-10-23(24)25)33-28(38)32-18-22-9-8-15-35(22)29(36)37-30(2,3)4/h5-7,10-12,14,20-22,26-27H,1,8-9,13,15-19H2,2-4H3,(H2,32,33,38)/t20-,21-,22-,26-,27-/m0/s1
InChIKeyJKXFNPBLYZWQNL-UBJSKUQYSA-N
XLogP5.04
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate (CID 46189415) is tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccnc2ccccc12.
What is the InChIKey of tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JKXFNPBLYZWQNL-UBJSKUQYSA-N. The full InChI is InChI=1S/C30H41N5O2S/c1-5-20-19-34-16-13-21(20)17-26(34)27(24-12-14-31-25-11-7-6-10-23(24)25)33-28(38)32-18-22-9-8-15-35(22)29(36)37-30(2,3)4/h5-7,10-12,14,20-22,26-27H,1,8-9,13,15-19H2,2-4H3,(H2,32,33,38)/t20-,21-,22-,26-,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 535.76 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46189415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).