[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H22N4O6 — CID 7870159

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H22N4O6/c1-11(25)24-9-13-7-5-4-6-12(13)8-14(24)19(28)30-10-15(26)16-17(21)22(2)20(29)23(3)18(16)27/h4-7,14H,8-10,21H2,1-3H3/t14-/m1/s1
InChIKeyQYWDRLFTEMFRDP-CQSZACIVSA-N
MW414.42 g/mol
LogP-0.63
Rot. Bonds4

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 7870159) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID7870159
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H22N4O6/c1-11(25)24-9-13-7-5-4-6-12(13)8-14(24)19(28)30-10-15(26)16-17(21)22(2)20(29)23(3)18(16)27/h4-7,14H,8-10,21H2,1-3H3/t14-/m1/s1
InChIKeyQYWDRLFTEMFRDP-CQSZACIVSA-N
XLogP-0.63
TPSA133.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 7870159) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QYWDRLFTEMFRDP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-11(25)24-9-13-7-5-4-6-12(13)8-14(24)19(28)30-10-15(26)16-17(21)22(2)20(29)23(3)18(16)27/h4-7,14H,8-10,21H2,1-3H3/t14-/m1/s1.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 414.42 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3R)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 7870159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).