1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid

C83H88Br2N12O14 — CID 158581091

IUPAC1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2cc(Br)ccc2cn1.CC(C)(C)OC(=O)Nc1cc2cc(C(=O)O)ccc2cn1.CCC(=O)c1ccc2cnc(N)cc2c1.CCC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.Nc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C17H20N2O3.C16H18N2O4.C15H16N2O4.C14H15BrN2O2.C12H12N2O.C9H7BrN2/c1-5-14(20)11-6-7-12-10-18-15(9-13(12)8-11)19-16(21)22-17(2,3)4;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(2,3)21-14(20)17-12-7-11-6-9(13(18)19)4-5-10(11)8-16-12;1-14(2,3)19-13(18)17-12-7-10-6-11(15)5-4-9(10)8-16-12;1-2-11(15)8-3-4-9-7-14-12(13)6-10(9)5-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h6-10H,5H2,1-4H3,(H,18,19,21);5-9H,1-4H3,(H,17,18,20);4-8H,1-3H3,(H,18,19)(H,16,17,20);4-8H,1-3H3,(H,16,17,18);3-7H,2H2,1H3,(H2,13,14);1-5H,(H2,11,12)
InChIKeyHTGKKDZIDSFONU-UHFFFAOYSA-N
MW1637.49 g/mol
LogP20.16
Rot. Bonds10

About 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid

1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid (PubChem CID 158581091) has the molecular formula C83H88Br2N12O14 and a molecular weight of 1637.49 g/mol. Its IUPAC name is 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid
PubChem CID158581091
Molecular FormulaC83H88Br2N12O14
Molecular Weight1637.49 g/mol
Exact Mass1634.49
IUPAC Name1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2cc(Br)ccc2cn1.CC(C)(C)OC(=O)Nc1cc2cc(C(=O)O)ccc2cn1.CCC(=O)c1ccc2cnc(N)cc2c1.CCC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.Nc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C17H20N2O3.C16H18N2O4.C15H16N2O4.C14H15BrN2O2.C12H12N2O.C9H7BrN2/c1-5-14(20)11-6-7-12-10-18-15(9-13(12)8-11)19-16(21)22-17(2,3)4;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(2,3)21-14(20)17-12-7-11-6-9(13(18)19)4-5-10(11)8-16-12;1-14(2,3)19-13(18)17-12-7-10-6-11(15)5-4-9(10)8-16-12;1-2-11(15)8-3-4-9-7-14-12(13)6-10(9)5-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h6-10H,5H2,1-4H3,(H,18,19,21);5-9H,1-4H3,(H,17,18,20);4-8H,1-3H3,(H,18,19)(H,16,17,20);4-8H,1-3H3,(H,16,17,18);3-7H,2H2,1H3,(H2,13,14);1-5H,(H2,11,12)
InChIKeyHTGKKDZIDSFONU-UHFFFAOYSA-N
XLogP20.16
TPSA380.44 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001637.49
LogP ≤ 520.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid?
The IUPAC name of 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid (CID 158581091) is 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid is CC(C)(C)OC(=O)Nc1cc2cc(Br)ccc2cn1.CC(C)(C)OC(=O)Nc1cc2cc(C(=O)O)ccc2cn1.CCC(=O)c1ccc2cnc(N)cc2c1.CCC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.Nc1cc2cc(Br)ccc2cn1.
What is the InChIKey of 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid?
The InChIKey is HTGKKDZIDSFONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C16H18N2O4.C15H16N2O4.C14H15BrN2O2.C12H12N2O.C9H7BrN2/c1-5-14(20)11-6-7-12-10-18-15(9-13(12)8-11)19-16(21)22-17(2,3)4;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(2,3)21-14(20)17-12-7-11-6-9(13(18)19)4-5-10(11)8-16-12;1-14(2,3)19-13(18)17-12-7-10-6-11(15)5-4-9(10)8-16-12;1-2-11(15)8-3-4-9-7-14-12(13)6-10(9)5-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h6-10H,5H2,1-4H3,(H,18,19,21);5-9H,1-4H3,(H,17,18,20);4-8H,1-3H3,(H,18,19)(H,16,17,20);4-8H,1-3H3,(H,16,17,18);3-7H,2H2,1H3,(H2,13,14);1-5H,(H2,11,12).
What are the key properties of 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid?
1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid has a molecular weight of 1637.49 g/mol, XLogP of 20.16, 10 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoisoquinolin-6-yl)propan-1-one;6-bromoisoquinolin-3-amine;tert-butyl N-(6-bromoisoquinolin-3-yl)carbamate;tert-butyl N-(6-propanoylisoquinolin-3-yl)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 158581091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).