2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C24H25BrN6O3S — CID 25100194

IUPAC2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=C1CSc2cc(Br)c(CNC3CCN(CC4Cn5c(=O)ccc6ccc(=O)n4c65)CC3)nc2N1
InChIInChI=1S/C24H25BrN6O3S/c25-17-9-19-23(28-20(32)13-35-19)27-18(17)10-26-15-5-7-29(8-6-15)11-16-12-30-21(33)3-1-14-2-4-22(34)31(16)24(14)30/h1-4,9,15-16,26H,5-8,10-13H2,(H,27,28,32)
InChIKeyFMIMKIGPEZGKRU-UHFFFAOYSA-N
MW557.47 g/mol
LogP2.17
Rot. Bonds5

About 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 25100194) has the molecular formula C24H25BrN6O3S and a molecular weight of 557.47 g/mol. Its IUPAC name is 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID25100194
Molecular FormulaC24H25BrN6O3S
Molecular Weight557.47 g/mol
Exact Mass556.09
IUPAC Name2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=C1CSc2cc(Br)c(CNC3CCN(CC4Cn5c(=O)ccc6ccc(=O)n4c65)CC3)nc2N1
InChIInChI=1S/C24H25BrN6O3S/c25-17-9-19-23(28-20(32)13-35-19)27-18(17)10-26-15-5-7-29(8-6-15)11-16-12-30-21(33)3-1-14-2-4-22(34)31(16)24(14)30/h1-4,9,15-16,26H,5-8,10-13H2,(H,27,28,32)
InChIKeyFMIMKIGPEZGKRU-UHFFFAOYSA-N
XLogP2.17
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 25100194) is 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is O=C1CSc2cc(Br)c(CNC3CCN(CC4Cn5c(=O)ccc6ccc(=O)n4c65)CC3)nc2N1.
What is the InChIKey of 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is FMIMKIGPEZGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O3S/c25-17-9-19-23(28-20(32)13-35-19)27-18(17)10-26-15-5-7-29(8-6-15)11-16-12-30-21(33)3-1-14-2-4-22(34)31(16)24(14)30/h1-4,9,15-16,26H,5-8,10-13H2,(H,27,28,32).
What are the key properties of 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 557.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(7-bromo-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 25100194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).