tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid

C104H115N19O22 — CID 161217107

IUPACtert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc3cc(C(=O)O)ccc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1.COC(=O)c1ccc2cnc(N)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.COC(=O)c1ccc2cnc(NC(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2c1.N#CN1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1
InChIInChI=1S/C21H25N3O5.C20H24N4O4.C20H23N3O5.C16H15N5O2.C16H18N2O4.C11H10N2O2/c1-21(2,3)29-20(27)24-8-7-15(12-24)18(25)23-17-10-16-9-13(19(26)28-4)5-6-14(16)11-22-17;1-20(2,3)28-19(27)24-7-6-14(11-24)18(26)23-16-9-15-8-12(17(21)25)4-5-13(15)10-22-16;1-20(2,3)28-19(27)23-7-6-14(11-23)17(24)22-16-9-15-8-12(18(25)26)4-5-13(15)10-21-16;17-9-21-4-3-12(8-21)16(23)20-14-6-13-5-10(15(18)22)1-2-11(13)7-19-14;1-16(2,3)22-15(20)18-13-8-12-7-10(14(19)21-4)5-6-11(12)9-17-13;1-15-11(14)7-2-3-8-6-13-10(12)5-9(8)4-7/h5-6,9-11,15H,7-8,12H2,1-4H3,(H,22,23,25);4-5,8-10,14H,6-7,11H2,1-3H3,(H2,21,25)(H,22,23,26);4-5,8-10,14H,6-7,11H2,1-3H3,(H,25,26)(H,21,22,24);1-2,5-7,12H,3-4,8H2,(H2,18,22)(H,19,20,23);5-9H,1-4H3,(H,17,18,20);2-6H,1H3,(H2,12,13)/t15-;2*14-;12-;;/m0000../s1
InChIKeyUWZYQGYMNFANDD-KJXWQBNNSA-N
MW1983.17 g/mol
LogP14.92
Rot. Bonds15

About tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid

tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid (PubChem CID 161217107) has the molecular formula C104H115N19O22 and a molecular weight of 1983.17 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
PubChem CID161217107
Molecular FormulaC104H115N19O22
Molecular Weight1983.17 g/mol
Exact Mass1981.85
IUPAC Nametert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc3cc(C(=O)O)ccc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1.COC(=O)c1ccc2cnc(N)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.COC(=O)c1ccc2cnc(NC(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2c1.N#CN1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1
InChIInChI=1S/C21H25N3O5.C20H24N4O4.C20H23N3O5.C16H15N5O2.C16H18N2O4.C11H10N2O2/c1-21(2,3)29-20(27)24-8-7-15(12-24)18(25)23-17-10-16-9-13(19(26)28-4)5-6-14(16)11-22-17;1-20(2,3)28-19(27)24-7-6-14(11-24)18(26)23-16-9-15-8-12(17(21)25)4-5-13(15)10-22-16;1-20(2,3)28-19(27)23-7-6-14(11-23)17(24)22-16-9-15-8-12(18(25)26)4-5-13(15)10-21-16;17-9-21-4-3-12(8-21)16(23)20-14-6-13-5-10(15(18)22)1-2-11(13)7-19-14;1-16(2,3)22-15(20)18-13-8-12-7-10(14(19)21-4)5-6-11(12)9-17-13;1-15-11(14)7-2-3-8-6-13-10(12)5-9(8)4-7/h5-6,9-11,15H,7-8,12H2,1-4H3,(H,22,23,25);4-5,8-10,14H,6-7,11H2,1-3H3,(H2,21,25)(H,22,23,26);4-5,8-10,14H,6-7,11H2,1-3H3,(H,25,26)(H,21,22,24);1-2,5-7,12H,3-4,8H2,(H2,18,22)(H,19,20,23);5-9H,1-4H3,(H,17,18,20);2-6H,1H3,(H2,12,13)/t15-;2*14-;12-;;/m0000../s1
InChIKeyUWZYQGYMNFANDD-KJXWQBNNSA-N
XLogP14.92
TPSA576.12 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.17
LogP ≤ 514.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
The IUPAC name of tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid (CID 161217107) is tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid.
What is the SMILES notation for tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
The canonical SMILES for tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc3cc(C(=O)O)ccc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1.COC(=O)c1ccc2cnc(N)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.COC(=O)c1ccc2cnc(NC(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2c1.N#CN1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
The InChIKey is UWZYQGYMNFANDD-KJXWQBNNSA-N. The full InChI is InChI=1S/C21H25N3O5.C20H24N4O4.C20H23N3O5.C16H15N5O2.C16H18N2O4.C11H10N2O2/c1-21(2,3)29-20(27)24-8-7-15(12-24)18(25)23-17-10-16-9-13(19(26)28-4)5-6-14(16)11-22-17;1-20(2,3)28-19(27)24-7-6-14(11-24)18(26)23-16-9-15-8-12(17(21)25)4-5-13(15)10-22-16;1-20(2,3)28-19(27)23-7-6-14(11-23)17(24)22-16-9-15-8-12(18(25)26)4-5-13(15)10-21-16;17-9-21-4-3-12(8-21)16(23)20-14-6-13-5-10(15(18)22)1-2-11(13)7-19-14;1-16(2,3)22-15(20)18-13-8-12-7-10(14(19)21-4)5-6-11(12)9-17-13;1-15-11(14)7-2-3-8-6-13-10(12)5-9(8)4-7/h5-6,9-11,15H,7-8,12H2,1-4H3,(H,22,23,25);4-5,8-10,14H,6-7,11H2,1-3H3,(H2,21,25)(H,22,23,26);4-5,8-10,14H,6-7,11H2,1-3H3,(H,25,26)(H,21,22,24);1-2,5-7,12H,3-4,8H2,(H2,18,22)(H,19,20,23);5-9H,1-4H3,(H,17,18,20);2-6H,1H3,(H2,12,13)/t15-;2*14-;12-;;/m0000../s1.
What are the key properties of tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid has a molecular weight of 1983.17 g/mol, XLogP of 14.92, 15 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylate;3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide;methyl 3-aminoisoquinoline-6-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;methyl 3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylate;3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 161217107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).