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

C26H35BrClN3S — CID 89025095

IUPAC1-[7-bromo-1-(5-chloropentyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine
SMILESC=C(NCC1CCC2CC1C2(C)C)c1nn(CCCCCCl)c2c1CCc1cc(Br)sc1-2
InChIInChI=1S/C26H35BrClN3S/c1-16(29-15-18-7-9-19-14-21(18)26(19,2)3)23-20-10-8-17-13-22(27)32-25(17)24(20)31(30-23)12-6-4-5-11-28/h13,18-19,21,29H,1,4-12,14-15H2,2-3H3
InChIKeyJMZJLVWDTGVRNI-UHFFFAOYSA-N
MW537.01 g/mol
LogP7.51
Rot. Bonds9

About 1-[7-bromo-1-(5-chloropentyl)-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-(5-chloropentyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine (PubChem CID 89025095) has the molecular formula C26H35BrClN3S and a molecular weight of 537.01 g/mol. Its IUPAC name is 1-[7-bromo-1-(5-chloropentyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine.

Molecular Properties

Compound Name1-[7-bromo-1-(5-chloropentyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine
PubChem CID89025095
Molecular FormulaC26H35BrClN3S
Molecular Weight537.01 g/mol
Exact Mass535.14
IUPAC Name1-[7-bromo-1-(5-chloropentyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine
SMILESC=C(NCC1CCC2CC1C2(C)C)c1nn(CCCCCCl)c2c1CCc1cc(Br)sc1-2
InChIInChI=1S/C26H35BrClN3S/c1-16(29-15-18-7-9-19-14-21(18)26(19,2)3)23-20-10-8-17-13-22(27)32-25(17)24(20)31(30-23)12-6-4-5-11-28/h13,18-19,21,29H,1,4-12,14-15H2,2-3H3
InChIKeyJMZJLVWDTGVRNI-UHFFFAOYSA-N
XLogP7.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-1-(5-chloropentyl)-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-(5-chloropentyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine (CID 89025095) is 1-[7-bromo-1-(5-chloropentyl)-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-(5-chloropentyl)-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-(5-chloropentyl)-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(CCCCCCl)c2c1CCc1cc(Br)sc1-2.
What is the InChIKey of 1-[7-bromo-1-(5-chloropentyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethenamine?
The InChIKey is JMZJLVWDTGVRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrClN3S/c1-16(29-15-18-7-9-19-14-21(18)26(19,2)3)23-20-10-8-17-13-22(27)32-25(17)24(20)31(30-23)12-6-4-5-11-28/h13,18-19,21,29H,1,4-12,14-15H2,2-3H3.
What are the key properties of 1-[7-bromo-1-(5-chloropentyl)-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-(5-chloropentyl)-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 537.01 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-1-(5-chloropentyl)-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 89025095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).