3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine

C24H25N5O3 — CID 137404988

IUPAC3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
SMILESCOc1cc(Cn2cnc3cc(-c4cnn(C)c4)cnc32)cc2c1OC(C1CC1)C(C)O2
InChIInChI=1S/C24H25N5O3/c1-14-22(16-4-5-16)32-23-20(30-3)6-15(7-21(23)31-14)11-29-13-26-19-8-17(9-25-24(19)29)18-10-27-28(2)12-18/h6-10,12-14,16,22H,4-5,11H2,1-3H3
InChIKeyHEOWSRVXSPECRB-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.83
Rot. Bonds5

About 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine

3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine (PubChem CID 137404988) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
PubChem CID137404988
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
SMILESCOc1cc(Cn2cnc3cc(-c4cnn(C)c4)cnc32)cc2c1OC(C1CC1)C(C)O2
InChIInChI=1S/C24H25N5O3/c1-14-22(16-4-5-16)32-23-20(30-3)6-15(7-21(23)31-14)11-29-13-26-19-8-17(9-25-24(19)29)18-10-27-28(2)12-18/h6-10,12-14,16,22H,4-5,11H2,1-3H3
InChIKeyHEOWSRVXSPECRB-UHFFFAOYSA-N
XLogP3.83
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine (CID 137404988) is 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine is COc1cc(Cn2cnc3cc(-c4cnn(C)c4)cnc32)cc2c1OC(C1CC1)C(C)O2.
What is the InChIKey of 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The InChIKey is HEOWSRVXSPECRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-14-22(16-4-5-16)32-23-20(30-3)6-15(7-21(23)31-14)11-29-13-26-19-8-17(9-25-24(19)29)18-10-27-28(2)12-18/h6-10,12-14,16,22H,4-5,11H2,1-3H3.
What are the key properties of 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine has a molecular weight of 431.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-5-methoxy-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 137404988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).