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

C72H83N9O8 — CID 159175192

IUPACtert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2nccc3ccccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1nccc2ccccc12.O=C(Nc1nccc2ccccc12)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)21(16-28)23(29)27-22-19-12-8-7-11-18(19)13-14-26-22;24-20(18-13-21-12-17(18)14-6-2-1-3-7-14)23-19-16-9-5-4-8-15(16)10-11-22-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-8-4-2-1-3-7(8)5-6-11-9;;/h4-14,20-21H,15-16H2,1-3H3,(H,26,27,29);1-11,17-18,21H,12-13H2,(H,22,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,(H2,10,11);2*1H4/t20-,21+;17-,18+;12-,13+;;;/m000.../s1
InChIKeyKMENTUYPMPHHAF-QJSNWUOCSA-N
MW1202.51 g/mol
LogP13.81
Rot. Bonds8

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

tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 159175192) has the molecular formula C72H83N9O8 and a molecular weight of 1202.51 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID159175192
Molecular FormulaC72H83N9O8
Molecular Weight1202.51 g/mol
Exact Mass1201.64
IUPAC Nametert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2nccc3ccccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1nccc2ccccc12.O=C(Nc1nccc2ccccc12)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)21(16-28)23(29)27-22-19-12-8-7-11-18(19)13-14-26-22;24-20(18-13-21-12-17(18)14-6-2-1-3-7-14)23-19-16-9-5-4-8-15(16)10-11-22-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-8-4-2-1-3-7(8)5-6-11-9;;/h4-14,20-21H,15-16H2,1-3H3,(H,26,27,29);1-11,17-18,21H,12-13H2,(H,22,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,(H2,10,11);2*1H4/t20-,21+;17-,18+;12-,13+;;;/m000.../s1
InChIKeyKMENTUYPMPHHAF-QJSNWUOCSA-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

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

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Related Compounds

tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
CID 158504496
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 158829504
tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-3-amine;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-[(3S,4R)-4-phenylpyrrolidin-3-yl]isoquinoline-3-carboxamide
CID 158900768
(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
CID 159005931
tert-butyl (3S,4R)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate;(3S,4R)-N-methyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-methyl-3-pyridin-3-ylaniline
CID 159570151
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 159621428
isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine
CID 159643181
tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid
CID 159888418
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide;quinolin-8-amine
CID 160400617
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline
CID 160834756
tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 161165830
tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(4-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline
CID 161203243

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 159175192) is tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is C.C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2nccc3ccccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1nccc2ccccc12.O=C(Nc1nccc2ccccc12)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is KMENTUYPMPHHAF-QJSNWUOCSA-N. The full InChI is InChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2.2CH4/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)21(16-28)23(29)27-22-19-12-8-7-11-18(19)13-14-26-22;24-20(18-13-21-12-17(18)14-6-2-1-3-7-14)23-19-16-9-5-4-8-15(16)10-11-22-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-8-4-2-1-3-7(8)5-6-11-9;;/h4-14,20-21H,15-16H2,1-3H3,(H,26,27,29);1-11,17-18,21H,12-13H2,(H,22,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,(H2,10,11);2*1H4/t20-,21+;17-,18+;12-,13+;;;/m000.../s1.
What are the key properties of tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid 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 (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159175192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).