2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

C21H21N5O3 — CID 164694955

IUPAC2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCOc1ncccc1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCN(C)CC1)C3=O
InChIInChI=1S/C21H21N5O3/c1-25-8-5-12(6-9-25)26-20(27)14-10-16-17(11-15(14)21(26)28)24-18(23-16)13-4-3-7-22-19(13)29-2/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,23,24)
InChIKeyHNLNJUFDKRPFEZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.32
Rot. Bonds3

About 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 164694955) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

Compound Name2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
PubChem CID164694955
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCOc1ncccc1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCN(C)CC1)C3=O
InChIInChI=1S/C21H21N5O3/c1-25-8-5-12(6-9-25)26-20(27)14-10-16-17(11-15(14)21(26)28)24-18(23-16)13-4-3-7-22-19(13)29-2/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,23,24)
InChIKeyHNLNJUFDKRPFEZ-UHFFFAOYSA-N
XLogP2.32
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The IUPAC name of 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (CID 164694955) is 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.
What is the SMILES notation for 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The canonical SMILES for 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is COc1ncccc1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCN(C)CC1)C3=O.
What is the InChIKey of 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The InChIKey is HNLNJUFDKRPFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-25-8-5-12(6-9-25)26-20(27)14-10-16-17(11-15(14)21(26)28)24-18(23-16)13-4-3-7-22-19(13)29-2/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 391.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3-pyridinyl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 164694955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).