6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C27H22BrCl2N5S — CID 167047978

About 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 167047978) has the molecular formula C27H22BrCl2N5S and a molecular weight of 599.39 g/mol. Its IUPAC name is 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 167047978
• Molecular Formula: C27H22BrCl2N5S
• Molecular Weight: 599.39 g/mol
• Exact Mass: 597.02
• IUPAC Name: 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: NC1c2cc(Br)ccc2CC12CCN(c1nc3ccc(Sc4cccc(Cl)c4Cl)c4ncc1n34)CC2
• InChI: InChI=1S/C27H22BrCl2N5S/c28-16-5-4-15-13-27(24(31)17(15)12-16)8-10-34(11-9-27)25-19-14-32-26-21(6-7-22(33-25)35(19)26)36-20-3-1-2-18(29)23(20)30/h1-7,12,14,24H,8-11,13,31H2
• InChIKey: IEQIWYHCNOFAQC-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 59.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.39
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 167047978) is 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is NC1c2cc(Br)ccc2CC12CCN(c1nc3ccc(Sc4cccc(Cl)c4Cl)c4ncc1n34)CC2.

What is the InChIKey of 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is IEQIWYHCNOFAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrCl2N5S/c28-16-5-4-15-13-27(24(31)17(15)12-16)8-10-34(11-9-27)25-19-14-32-26-21(6-7-22(33-25)35(19)26)36-20-3-1-2-18(29)23(20)30/h1-7,12,14,24H,8-11,13,31H2.

What are the key properties of 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 599.39 g/mol, XLogP of 7.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 167047978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).