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]cyclopentanecarboxamide

C28H33Cl2N5O5S — CID 59134034

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]cyclopentanecarboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)C3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccncc2)C1=O
InChIInChI=1S/C28H33Cl2N5O5S/c1-17(2)33-16-25-34(41(39,40)24-8-7-20(29)14-21(24)30)15-22(32-26(36)19-5-3-4-6-19)27(37)35(25)23(28(33)38)13-18-9-11-31-12-10-18/h7-12,14,17,19,22-23,25H,3-6,13,15-16H2,1-2H3,(H,32,36)
InChIKeyGQQMLVPDODRKFM-UHFFFAOYSA-N
MW622.58 g/mol
LogP3.08
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]cyclopentanecarboxamide

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]cyclopentanecarboxamide (PubChem CID 59134034) has the molecular formula C28H33Cl2N5O5S and a molecular weight of 622.58 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]cyclopentanecarboxamide.

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]cyclopentanecarboxamide
PubChem CID59134034
Molecular FormulaC28H33Cl2N5O5S
Molecular Weight622.58 g/mol
Exact Mass621.16
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]cyclopentanecarboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)C3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccncc2)C1=O
InChIInChI=1S/C28H33Cl2N5O5S/c1-17(2)33-16-25-34(41(39,40)24-8-7-20(29)14-21(24)30)15-22(32-26(36)19-5-3-4-6-19)27(37)35(25)23(28(33)38)13-18-9-11-31-12-10-18/h7-12,14,17,19,22-23,25H,3-6,13,15-16H2,1-2H3,(H,32,36)
InChIKeyGQQMLVPDODRKFM-UHFFFAOYSA-N
XLogP3.08
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.58
LogP ≤ 53.08
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]cyclopentanecarboxamide 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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide (CID 59134034) 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]cyclopentanecarboxamide.
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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide is CC(C)N1CC2N(C(=O)C(NC(=O)C3CCCC3)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]cyclopentanecarboxamide?
The InChIKey is GQQMLVPDODRKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O5S/c1-17(2)33-16-25-34(41(39,40)24-8-7-20(29)14-21(24)30)15-22(32-26(36)19-5-3-4-6-19)27(37)35(25)23(28(33)38)13-18-9-11-31-12-10-18/h7-12,14,17,19,22-23,25H,3-6,13,15-16H2,1-2H3,(H,32,36).
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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide has a molecular weight of 622.58 g/mol, XLogP of 3.08, 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]cyclopentanecarboxamide is sourced from PubChem (CID 59134034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).