(Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C16H20N4O5 — CID 46182707

IUPAC(Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1Cc2nc(N3CCCCC3)ncc2C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H16N4O.C4H4O4/c1-15-8-10-9(11(15)17)7-13-12(14-10)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7H,2-6,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLLODWRMBHSQFNW-BTJKTKAUSA-N
MW348.36 g/mol
LogP0.76
Rot. Bonds3

About (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one

(Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 46182707) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID46182707
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name(Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1Cc2nc(N3CCCCC3)ncc2C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H16N4O.C4H4O4/c1-15-8-10-9(11(15)17)7-13-12(14-10)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7H,2-6,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLLODWRMBHSQFNW-BTJKTKAUSA-N
XLogP0.76
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 46182707) is (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CN1Cc2nc(N3CCCCC3)ncc2C1=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is LLODWRMBHSQFNW-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H16N4O.C4H4O4/c1-15-8-10-9(11(15)17)7-13-12(14-10)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7H,2-6,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
(Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 348.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 46182707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).