1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine

C29H34BrN3S — CID 89025092

About 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine

1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine (PubChem CID 89025092) has the molecular formula C29H34BrN3S and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine.

Molecular Properties

• Compound Name: 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine
• PubChem CID: 89025092
• Molecular Formula: C29H34BrN3S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 535.17
• IUPAC Name: 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine
• SMILES: C=C(NCC1CCC2CC1C2(C)C)c1nn(Cc2ccc(C)cc2)c2c1CCc1cc(Br)sc1-2
• InChI: InChI=1S/C29H34BrN3S/c1-17-5-7-19(8-6-17)16-33-27-23(12-10-20-13-25(30)34-28(20)27)26(32-33)18(2)31-15-21-9-11-22-14-24(21)29(22,3)4/h5-8,13,21-22,24,31H,2,9-12,14-16H2,1,3-4H3
• InChIKey: SKTSZZFNKDRHQR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine?

The IUPAC name of 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine (CID 89025092) is 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine.

What is the SMILES notation for 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine?

The canonical SMILES for 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine is C=C(NCC1CCC2CC1C2(C)C)c1nn(Cc2ccc(C)cc2)c2c1CCc1cc(Br)sc1-2.

What is the InChIKey of 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine?

The InChIKey is SKTSZZFNKDRHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3S/c1-17-5-7-19(8-6-17)16-33-27-23(12-10-20-13-25(30)34-28(20)27)26(32-33)18(2)31-15-21-9-11-22-14-24(21)29(22,3)4/h5-8,13,21-22,24,31H,2,9-12,14-16H2,1,3-4H3.

What are the key properties of 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine?

1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine has a molecular weight of 536.58 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-bromo-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine is sourced from PubChem (CID 89025092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).