N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide

C29H28BrCl2N5O5S — CID 59133980

IUPACN-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3cccnc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C29H28BrCl2N5O5S/c1-17(2)35-16-26-36(43(41,42)25-10-9-21(31)13-22(25)32)15-23(34-27(38)19-4-3-11-33-14-19)28(39)37(26)24(29(35)40)12-18-5-7-20(30)8-6-18/h3-11,13-14,17,23-24,26H,12,15-16H2,1-2H3,(H,34,38)
InChIKeySGNRUFGLCUAODY-UHFFFAOYSA-N
MW709.45 g/mol
LogP3.97
Rot. Bonds7

About N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide

N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide (PubChem CID 59133980) has the molecular formula C29H28BrCl2N5O5S and a molecular weight of 709.45 g/mol. Its IUPAC name is N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide
PubChem CID59133980
Molecular FormulaC29H28BrCl2N5O5S
Molecular Weight709.45 g/mol
Exact Mass707.04
IUPAC NameN-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3cccnc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C29H28BrCl2N5O5S/c1-17(2)35-16-26-36(43(41,42)25-10-9-21(31)13-22(25)32)15-23(34-27(38)19-4-3-11-33-14-19)28(39)37(26)24(29(35)40)12-18-5-7-20(30)8-6-18/h3-11,13-14,17,23-24,26H,12,15-16H2,1-2H3,(H,34,38)
InChIKeySGNRUFGLCUAODY-UHFFFAOYSA-N
XLogP3.97
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide (CID 59133980) is N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide is CC(C)N1CC2N(C(=O)C(NC(=O)c3cccnc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide?
The InChIKey is SGNRUFGLCUAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrCl2N5O5S/c1-17(2)35-16-26-36(43(41,42)25-10-9-21(31)13-22(25)32)15-23(34-27(38)19-4-3-11-33-14-19)28(39)37(26)24(29(35)40)12-18-5-7-20(30)8-6-18/h3-11,13-14,17,23-24,26H,12,15-16H2,1-2H3,(H,34,38).
What are the key properties of N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide?
N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide has a molecular weight of 709.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-bromophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59133980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).