tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine

C72H83N9O8 — CID 161421031

IUPACtert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine
SMILESC.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc3ncccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc2ncccc12.O=C(Nc1cccc2ncccc12)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-19(17-9-5-4-6-10-17)20(16-28)23(29)27-22-13-7-12-21-18(22)11-8-14-26-21;24-20(17-13-21-12-16(17)14-6-2-1-3-7-14)23-19-10-4-9-18-15(19)8-5-11-22-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-8-4-1-5-9-7(8)3-2-6-11-9;;/h4-14,19-20H,15-16H2,1-3H3,(H,27,29);1-11,16-17,21H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,10H2;2*1H4/t19-,20+;16-,17+;12-,13+;;;/m000.../s1
InChIKeyVWSUQKBYDVSORZ-HEZXSJRFSA-N
MW1202.51 g/mol
LogP13.81
Rot. Bonds8

About tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine

tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine (PubChem CID 161421031) has the molecular formula C72H83N9O8 and a molecular weight of 1202.51 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine
PubChem CID161421031
Molecular FormulaC72H83N9O8
Molecular Weight1202.51 g/mol
Exact Mass1201.64
IUPAC Nametert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine
SMILESC.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc3ncccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc2ncccc12.O=C(Nc1cccc2ncccc12)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-19(17-9-5-4-6-10-17)20(16-28)23(29)27-22-13-7-12-21-18(22)11-8-14-26-21;24-20(17-13-21-12-16(17)14-6-2-1-3-7-14)23-19-10-4-9-18-15(19)8-5-11-22-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-8-4-1-5-9-7(8)3-2-6-11-9;;/h4-14,19-20H,15-16H2,1-3H3,(H,27,29);1-11,16-17,21H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,10H2;2*1H4/t19-,20+;16-,17+;12-,13+;;;/m000.../s1
InChIKeyVWSUQKBYDVSORZ-HEZXSJRFSA-N
XLogP13.81
TPSA231.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.51
LogP ≤ 513.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine with MolForge

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Related Compounds

Uwisc-betapep-43
CID 6604998
Uwisc-betapep-31
CID 6604989
Uwisc-betapep-29
CID 6604987
Uwisc-betapep-30
CID 6604988
Uwisc-betapep-41
CID 6604996
tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 157342152
tert-butyl 3,3-difluoro-4-[2-[[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;bis(2-(3,3-difluoro-1-methylpiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]acetamide);2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]acetamide;(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-amine
CID 157589972
5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)
CID 158226813
tert-butyl (3R)-3-[2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetyl]pyrrolidine-1-carboxylate;methane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]azanium;bis(2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-1-[(3R)-pyrrolidin-3-yl]ethanone);2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 159051146
tert-butyl 3,3-difluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;bis(2-(3,3-difluoro-1-methylpiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 160145849
2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 160769868
tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 161158412

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine?
The IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine (CID 161421031) is tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine.
What is the SMILES notation for tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine?
The canonical SMILES for tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine is C.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc3ncccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc2ncccc12.O=C(Nc1cccc2ncccc12)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine?
The InChIKey is VWSUQKBYDVSORZ-HEZXSJRFSA-N. The full InChI is InChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-19(17-9-5-4-6-10-17)20(16-28)23(29)27-22-13-7-12-21-18(22)11-8-14-26-21;24-20(17-13-21-12-16(17)14-6-2-1-3-7-14)23-19-10-4-9-18-15(19)8-5-11-22-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-8-4-1-5-9-7(8)3-2-6-11-9;;/h4-14,19-20H,15-16H2,1-3H3,(H,27,29);1-11,16-17,21H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,10H2;2*1H4/t19-,20+;16-,17+;12-,13+;;;/m000.../s1.
What are the key properties of tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine?
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine has a molecular weight of 1202.51 g/mol, XLogP of 13.81, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-phenyl-4-(quinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-5-ylpyrrolidine-3-carboxamide;quinolin-5-amine is sourced from PubChem (CID 161421031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).