5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one

C21H25N3O3 — CID 158919288

IUPAC5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESCOCCCC(=O)Cc1cc2c(cn1)C(c1ccc(OC(C)C)nc1)=NC2
InChIInChI=1S/C21H25N3O3/c1-14(2)27-20-7-6-15(11-23-20)21-19-13-22-17(9-16(19)12-24-21)10-18(25)5-4-8-26-3/h6-7,9,11,13-14H,4-5,8,10,12H2,1-3H3
InChIKeyJHQCLPAWMTVWOE-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.15
Rot. Bonds9

About 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one

5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one (PubChem CID 158919288) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.

Molecular Properties

Compound Name5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
PubChem CID158919288
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESCOCCCC(=O)Cc1cc2c(cn1)C(c1ccc(OC(C)C)nc1)=NC2
InChIInChI=1S/C21H25N3O3/c1-14(2)27-20-7-6-15(11-23-20)21-19-13-22-17(9-16(19)12-24-21)10-18(25)5-4-8-26-3/h6-7,9,11,13-14H,4-5,8,10,12H2,1-3H3
InChIKeyJHQCLPAWMTVWOE-UHFFFAOYSA-N
XLogP3.15
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The IUPAC name of 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one (CID 158919288) is 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.
What is the SMILES notation for 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The canonical SMILES for 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one is COCCCC(=O)Cc1cc2c(cn1)C(c1ccc(OC(C)C)nc1)=NC2.
What is the InChIKey of 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The InChIKey is JHQCLPAWMTVWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14(2)27-20-7-6-15(11-23-20)21-19-13-22-17(9-16(19)12-24-21)10-18(25)5-4-8-26-3/h6-7,9,11,13-14H,4-5,8,10,12H2,1-3H3.
What are the key properties of 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one is sourced from PubChem (CID 158919288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).