[2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate

C33H36N6O4S — CID 140573923

IUPAC[2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1N1C(=O)c2cc3c(n2CC1c1cc(Nc2nc4c(s2)CN(C)CC4)c(=O)n(C)c1)CCCC3
InChIInChI=1S/C33H36N6O4S/c1-20(40)43-19-22-9-5-7-11-27(22)39-29(17-38-26-10-6-4-8-21(26)15-28(38)32(39)42)23-14-25(31(41)37(3)16-23)35-33-34-24-12-13-36(2)18-30(24)44-33/h5,7,9,11,14-16,29H,4,6,8,10,12-13,17-19H2,1-3H3,(H,34,35)
InChIKeyCLVWQLQXRMYIFH-UHFFFAOYSA-N
MW612.76 g/mol
LogP4.72
Rot. Bonds6

About [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate

[2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate (PubChem CID 140573923) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate
PubChem CID140573923
Molecular FormulaC33H36N6O4S
Molecular Weight612.76 g/mol
Exact Mass612.25
IUPAC Name[2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1N1C(=O)c2cc3c(n2CC1c1cc(Nc2nc4c(s2)CN(C)CC4)c(=O)n(C)c1)CCCC3
InChIInChI=1S/C33H36N6O4S/c1-20(40)43-19-22-9-5-7-11-27(22)39-29(17-38-26-10-6-4-8-21(26)15-28(38)32(39)42)23-14-25(31(41)37(3)16-23)35-33-34-24-12-13-36(2)18-30(24)44-33/h5,7,9,11,14-16,29H,4,6,8,10,12-13,17-19H2,1-3H3,(H,34,35)
InChIKeyCLVWQLQXRMYIFH-UHFFFAOYSA-N
XLogP4.72
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?
The IUPAC name of [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate (CID 140573923) is [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?
The canonical SMILES for [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccccc1N1C(=O)c2cc3c(n2CC1c1cc(Nc2nc4c(s2)CN(C)CC4)c(=O)n(C)c1)CCCC3.
What is the InChIKey of [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?
The InChIKey is CLVWQLQXRMYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-20(40)43-19-22-9-5-7-11-27(22)39-29(17-38-26-10-6-4-8-21(26)15-28(38)32(39)42)23-14-25(31(41)37(3)16-23)35-33-34-24-12-13-36(2)18-30(24)44-33/h5,7,9,11,14-16,29H,4,6,8,10,12-13,17-19H2,1-3H3,(H,34,35).
What are the key properties of [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate?
[2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate has a molecular weight of 612.76 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 140573923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).