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

C26H29Cl2N5O5S — CID 59134010

IUPACN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)C3CC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccncc2)C1=O
InChIInChI=1S/C26H29Cl2N5O5S/c1-15(2)31-14-23-32(39(37,38)22-6-5-18(27)12-19(22)28)13-20(30-24(34)17-3-4-17)25(35)33(23)21(26(31)36)11-16-7-9-29-10-8-16/h5-10,12,15,17,20-21,23H,3-4,11,13-14H2,1-2H3,(H,30,34)
InChIKeyCCTRYJLOOCWOIY-UHFFFAOYSA-N
MW594.52 g/mol
LogP2.30
Rot. Bonds7

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

N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide (PubChem CID 59134010) has the molecular formula C26H29Cl2N5O5S and a molecular weight of 594.52 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide
PubChem CID59134010
Molecular FormulaC26H29Cl2N5O5S
Molecular Weight594.52 g/mol
Exact Mass593.13
IUPAC NameN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)C3CC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccncc2)C1=O
InChIInChI=1S/C26H29Cl2N5O5S/c1-15(2)31-14-23-32(39(37,38)22-6-5-18(27)12-19(22)28)13-20(30-24(34)17-3-4-17)25(35)33(23)21(26(31)36)11-16-7-9-29-10-8-16/h5-10,12,15,17,20-21,23H,3-4,11,13-14H2,1-2H3,(H,30,34)
InChIKeyCCTRYJLOOCWOIY-UHFFFAOYSA-N
XLogP2.30
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide 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-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide (CID 59134010) is N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide is CC(C)N1CC2N(C(=O)C(NC(=O)C3CC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccncc2)C1=O.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide?
The InChIKey is CCTRYJLOOCWOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O5S/c1-15(2)31-14-23-32(39(37,38)22-6-5-18(27)12-19(22)28)13-20(30-24(34)17-3-4-17)25(35)33(23)21(26(31)36)11-16-7-9-29-10-8-16/h5-10,12,15,17,20-21,23H,3-4,11,13-14H2,1-2H3,(H,30,34).
What are the key properties of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide?
N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide has a molecular weight of 594.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59134010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).