3-amino-N-methylisoquinoline-6-carboxamide;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

C82H87Br2N13O14 — CID 159476477

IUPAC3-amino-N-methylisoquinoline-6-carboxamide;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(NC(=O)OC(C)(C)C)cc2c1.CNC(=O)c1ccc2cnc(N)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.Nc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C17H20N2O3.C16H18N2O4.C15H16N2O4.C14H15BrN2O2.C11H11N3O.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;1-13-11(15)7-2-3-8-6-14-10(12)5-9(8)4-7;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);2-6H,1H3,(H2,12,14)(H,13,15);1-5H,(H2,11,12)
InChIKeyLWLGOOSCDVYCKM-UHFFFAOYSA-N
MW1638.48 g/mol
LogP18.92
Rot. Bonds9

About 3-amino-N-methylisoquinoline-6-carboxamide;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

3-amino-N-methylisoquinoline-6-carboxamide;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 159476477) has the molecular formula C82H87Br2N13O14 and a molecular weight of 1638.48 g/mol. Its IUPAC name is 3-amino-N-methylisoquinoline-6-carboxamide;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 Name3-amino-N-methylisoquinoline-6-carboxamide;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 CID159476477
Molecular FormulaC82H87Br2N13O14
Molecular Weight1638.48 g/mol
Exact Mass1635.49
IUPAC Name3-amino-N-methylisoquinoline-6-carboxamide;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(NC(=O)OC(C)(C)C)cc2c1.CNC(=O)c1ccc2cnc(N)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.Nc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C17H20N2O3.C16H18N2O4.C15H16N2O4.C14H15BrN2O2.C11H11N3O.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;1-13-11(15)7-2-3-8-6-14-10(12)5-9(8)4-7;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);2-6H,1H3,(H2,12,14)(H,13,15);1-5H,(H2,11,12)
InChIKeyLWLGOOSCDVYCKM-UHFFFAOYSA-N
XLogP18.92
TPSA392.47 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001638.48
LogP ≤ 518.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-amino-N-methylisoquinoline-6-carboxamide;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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methylisoquinoline-6-carboxamide;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 3-amino-N-methylisoquinoline-6-carboxamide;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 159476477) is 3-amino-N-methylisoquinoline-6-carboxamide;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 3-amino-N-methylisoquinoline-6-carboxamide;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 3-amino-N-methylisoquinoline-6-carboxamide;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(NC(=O)OC(C)(C)C)cc2c1.CNC(=O)c1ccc2cnc(N)cc2c1.COC(=O)c1ccc2cnc(NC(=O)OC(C)(C)C)cc2c1.Nc1cc2cc(Br)ccc2cn1.
What is the InChIKey of 3-amino-N-methylisoquinoline-6-carboxamide;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 LWLGOOSCDVYCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C16H18N2O4.C15H16N2O4.C14H15BrN2O2.C11H11N3O.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;1-13-11(15)7-2-3-8-6-14-10(12)5-9(8)4-7;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);2-6H,1H3,(H2,12,14)(H,13,15);1-5H,(H2,11,12).
What are the key properties of 3-amino-N-methylisoquinoline-6-carboxamide;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?
3-amino-N-methylisoquinoline-6-carboxamide;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 1638.48 g/mol, XLogP of 18.92, 9 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methylisoquinoline-6-carboxamide;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 159476477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).