[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H28N4O7S — CID 4832979

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O
InChIInChI=1S/C22H28N4O7S/c1-13(2)10-25-19(23)18(20(28)24(3)22(25)30)17(27)12-33-21(29)16-9-14-7-5-6-8-15(14)11-26(16)34(4,31)32/h5-8,13,16H,9-12,23H2,1-4H3
InChIKeyXKIZKPWUKXFIKI-UHFFFAOYSA-N
MW492.55 g/mol
LogP-0.10
Rot. Bonds7

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4832979) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4832979
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O
InChIInChI=1S/C22H28N4O7S/c1-13(2)10-25-19(23)18(20(28)24(3)22(25)30)17(27)12-33-21(29)16-9-14-7-5-6-8-15(14)11-26(16)34(4,31)32/h5-8,13,16H,9-12,23H2,1-4H3
InChIKeyXKIZKPWUKXFIKI-UHFFFAOYSA-N
XLogP-0.10
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4832979) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XKIZKPWUKXFIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-13(2)10-25-19(23)18(20(28)24(3)22(25)30)17(27)12-33-21(29)16-9-14-7-5-6-8-15(14)11-26(16)34(4,31)32/h5-8,13,16H,9-12,23H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 492.55 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4832979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).