tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C26H29N3O3 — CID 156839424

IUPACtert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1cc2c(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)cccc2cn1
InChIInChI=1S/C26H29N3O3/c1-17-13-20-19(14-27-17)11-8-12-23(20)28-24(30)22-16-29(25(31)32-26(2,3)4)15-21(22)18-9-6-5-7-10-18/h5-14,21-22H,15-16H2,1-4H3,(H,28,30)/t21-,22+/m0/s1
InChIKeyOOYRERJTMKEXGN-FCHUYYIVSA-N
MW431.54 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 156839424) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID156839424
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nametert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1cc2c(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)cccc2cn1
InChIInChI=1S/C26H29N3O3/c1-17-13-20-19(14-27-17)11-8-12-23(20)28-24(30)22-16-29(25(31)32-26(2,3)4)15-21(22)18-9-6-5-7-10-18/h5-14,21-22H,15-16H2,1-4H3,(H,28,30)/t21-,22+/m0/s1
InChIKeyOOYRERJTMKEXGN-FCHUYYIVSA-N
XLogP5.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
CID 170566687
tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156839512
tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839305
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
CID 158900770
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
CID 175367131
4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 156839424) is tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate is Cc1cc2c(NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)cccc2cn1.
What is the InChIKey of tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is OOYRERJTMKEXGN-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-13-20-19(14-27-17)11-8-12-23(20)28-24(30)22-16-29(25(31)32-26(2,3)4)15-21(22)18-9-6-5-7-10-18/h5-14,21-22H,15-16H2,1-4H3,(H,28,30)/t21-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156839424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).