7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one

C21H18N4O2 — CID 137069382

IUPAC7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one
SMILESC/N=C/c1c(O)c2c(ccn2-c2ccc(-c3ccc(C)nc3)cc2)[nH]c1=O
InChIInChI=1S/C21H18N4O2/c1-13-3-4-15(11-23-13)14-5-7-16(8-6-14)25-10-9-18-19(25)20(26)17(12-22-2)21(27)24-18/h3-12H,1-2H3,(H2,24,26,27)/b22-12+
InChIKeyFPAYULYSEYYMPN-WSDLNYQXSA-N
MW358.40 g/mol
LogP3.44
Rot. Bonds3

About 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one

7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 137069382) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID137069382
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one
SMILESC/N=C/c1c(O)c2c(ccn2-c2ccc(-c3ccc(C)nc3)cc2)[nH]c1=O
InChIInChI=1S/C21H18N4O2/c1-13-3-4-15(11-23-13)14-5-7-16(8-6-14)25-10-9-18-19(25)20(26)17(12-22-2)21(27)24-18/h3-12H,1-2H3,(H2,24,26,27)/b22-12+
InChIKeyFPAYULYSEYYMPN-WSDLNYQXSA-N
XLogP3.44
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one (CID 137069382) is 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one is C/N=C/c1c(O)c2c(ccn2-c2ccc(-c3ccc(C)nc3)cc2)[nH]c1=O.
What is the InChIKey of 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is FPAYULYSEYYMPN-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13-3-4-15(11-23-13)14-5-7-16(8-6-14)25-10-9-18-19(25)20(26)17(12-22-2)21(27)24-18/h3-12H,1-2H3,(H2,24,26,27)/b22-12+.
What are the key properties of 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one?
7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 358.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 137069382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).