N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide

C31H34Cl2N6O5S — CID 59134028

IUPACN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3ccc(N(C)C)cc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O
InChIInChI=1S/C31H34Cl2N6O5S/c1-19(2)37-18-28-38(45(43,44)27-12-9-22(32)15-24(27)33)17-25(35-29(40)21-7-10-23(11-8-21)36(3)4)30(41)39(28)26(31(37)42)14-20-6-5-13-34-16-20/h5-13,15-16,19,25-26,28H,14,17-18H2,1-4H3,(H,35,40)
InChIKeyHKPHVCPCQUSHEB-UHFFFAOYSA-N
MW673.62 g/mol
LogP3.27
Rot. Bonds8

About N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide

N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide (PubChem CID 59134028) has the molecular formula C31H34Cl2N6O5S and a molecular weight of 673.62 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide
PubChem CID59134028
Molecular FormulaC31H34Cl2N6O5S
Molecular Weight673.62 g/mol
Exact Mass672.17
IUPAC NameN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3ccc(N(C)C)cc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O
InChIInChI=1S/C31H34Cl2N6O5S/c1-19(2)37-18-28-38(45(43,44)27-12-9-22(32)15-24(27)33)17-25(35-29(40)21-7-10-23(11-8-21)36(3)4)30(41)39(28)26(31(37)42)14-20-6-5-13-34-16-20/h5-13,15-16,19,25-26,28H,14,17-18H2,1-4H3,(H,35,40)
InChIKeyHKPHVCPCQUSHEB-UHFFFAOYSA-N
XLogP3.27
TPSA123.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide (CID 59134028) is N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide is CC(C)N1CC2N(C(=O)C(NC(=O)c3ccc(N(C)C)cc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide?
The InChIKey is HKPHVCPCQUSHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N6O5S/c1-19(2)37-18-28-38(45(43,44)27-12-9-22(32)15-24(27)33)17-25(35-29(40)21-7-10-23(11-8-21)36(3)4)30(41)39(28)26(31(37)42)14-20-6-5-13-34-16-20/h5-13,15-16,19,25-26,28H,14,17-18H2,1-4H3,(H,35,40).
What are the key properties of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide?
N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide has a molecular weight of 673.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 59134028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).