N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide

C30H30Cl3N5O5S — CID 59133982

IUPACN-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)Cc3cccnc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H30Cl3N5O5S/c1-18(2)36-17-28-37(44(42,43)26-10-9-22(32)14-23(26)33)16-24(35-27(39)13-20-4-3-11-34-15-20)29(40)38(28)25(30(36)41)12-19-5-7-21(31)8-6-19/h3-11,14-15,18,24-25,28H,12-13,16-17H2,1-2H3,(H,35,39)
InChIKeyLPHZVNQGOIOEIS-UHFFFAOYSA-N
MW679.03 g/mol
LogP3.79
Rot. Bonds8

About N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide

N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide (PubChem CID 59133982) has the molecular formula C30H30Cl3N5O5S and a molecular weight of 679.03 g/mol. Its IUPAC name is N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide
PubChem CID59133982
Molecular FormulaC30H30Cl3N5O5S
Molecular Weight679.03 g/mol
Exact Mass677.10
IUPAC NameN-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)Cc3cccnc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H30Cl3N5O5S/c1-18(2)36-17-28-37(44(42,43)26-10-9-22(32)14-23(26)33)16-24(35-27(39)13-20-4-3-11-34-15-20)29(40)38(28)25(30(36)41)12-19-5-7-21(31)8-6-19/h3-11,14-15,18,24-25,28H,12-13,16-17H2,1-2H3,(H,35,39)
InChIKeyLPHZVNQGOIOEIS-UHFFFAOYSA-N
XLogP3.79
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.03
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide (CID 59133982) is N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide is CC(C)N1CC2N(C(=O)C(NC(=O)Cc3cccnc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide?
The InChIKey is LPHZVNQGOIOEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl3N5O5S/c1-18(2)36-17-28-37(44(42,43)26-10-9-22(32)14-23(26)33)16-24(35-27(39)13-20-4-3-11-34-15-20)29(40)38(28)25(30(36)41)12-19-5-7-21(31)8-6-19/h3-11,14-15,18,24-25,28H,12-13,16-17H2,1-2H3,(H,35,39).
What are the key properties of N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide?
N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide has a molecular weight of 679.03 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-chlorophenyl)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]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 59133982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).