tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate

C25H27N3O3S — CID 162470961

IUPACtert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@H](OC(=S)Nc2cccc3cnccc23)C1
InChIInChI=1S/C25H27N3O3S/c1-25(2,3)31-24(29)28-15-20(17-8-5-4-6-9-17)22(16-28)30-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3,(H,27,32)/t20-,22-/m1/s1
InChIKeyNLNITGAYAAZULQ-IFMALSPDSA-N
MW449.58 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 162470961) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate
PubChem CID162470961
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Nametert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@H](OC(=S)Nc2cccc3cnccc23)C1
InChIInChI=1S/C25H27N3O3S/c1-25(2,3)31-24(29)28-15-20(17-8-5-4-6-9-17)22(16-28)30-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3,(H,27,32)/t20-,22-/m1/s1
InChIKeyNLNITGAYAAZULQ-IFMALSPDSA-N
XLogP5.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate
CID 11417078
(5S)-5-[3-[(6-fluoroquinolin-5-yl)methylamino]propyl]-1,3-oxazolidin-2-one
CID 141217198
(5R)-5-[3-[(6-fluoroquinolin-5-yl)methylamino]propyl]-1,3-oxazolidin-2-one
CID 141217211
(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate
CID 11976869
1-[5-(Isoquinolin-1-ylmethyl)-1,3-oxazolidin-2-yl]-3-phenylurea
CID 57078549
(1-benzylpiperidin-4-yl) N-isoquinolin-5-ylcarbamate
CID 58018309
(1-quinolin-4-ylpyrrolidin-3-yl) N-(4-propan-2-ylphenyl)carbamate
CID 58770615
5-Hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one
CID 59580228
[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate
CID 67022675
[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate
CID 67022905
cyclohexyl N-isoquinolin-7-ylcarbamate
CID 69258294
cyclohexylmethyl N-isoquinolin-7-ylcarbamate
CID 69259341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate (CID 162470961) is tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@H](OC(=S)Nc2cccc3cnccc23)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is NLNITGAYAAZULQ-IFMALSPDSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-25(2,3)31-24(29)28-15-20(17-8-5-4-6-9-17)22(16-28)30-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3,(H,27,32)/t20-,22-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162470961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).