but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione

C27H32N6O6 — CID 70460906

IUPACbut-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H28N6O2.C4H4O4/c1-26-21-20(22(30)27(2)23(26)31)29(15-25-21)11-5-10-28-12-8-16(9-13-28)18-14-24-19-7-4-3-6-17(18)19;5-3(6)1-2-4(7)8/h3-4,6-7,14-16,24H,5,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMCLQSYRZFPRXCA-UHFFFAOYSA-N
MW536.59 g/mol
LogP1.90
Rot. Bonds7

About but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione

but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 70460906) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Namebut-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID70460906
Molecular FormulaC27H32N6O6
Molecular Weight536.59 g/mol
Exact Mass536.24
IUPAC Namebut-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H28N6O2.C4H4O4/c1-26-21-20(22(30)27(2)23(26)31)29(15-25-21)11-5-10-28-12-8-16(9-13-28)18-14-24-19-7-4-3-6-17(18)19;5-3(6)1-2-4(7)8/h3-4,6-7,14-16,24H,5,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMCLQSYRZFPRXCA-UHFFFAOYSA-N
XLogP1.90
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione (CID 70460906) is but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MCLQSYRZFPRXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.C4H4O4/c1-26-21-20(22(30)27(2)23(26)31)29(15-25-21)11-5-10-28-12-8-16(9-13-28)18-14-24-19-7-4-3-6-17(18)19;5-3(6)1-2-4(7)8/h3-4,6-7,14-16,24H,5,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 536.59 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 70460906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).