N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide

C28H30N4O4 — CID 20961331

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
SMILESCCn1c(=O)c(CCC(=O)NCc2ccc3c(c2)OCO3)c(C)c2c(C)nn(-c3cccc(C)c3)c21
InChIInChI=1S/C28H30N4O4/c1-5-31-27-26(19(4)30-32(27)21-8-6-7-17(2)13-21)18(3)22(28(31)34)10-12-25(33)29-15-20-9-11-23-24(14-20)36-16-35-23/h6-9,11,13-14H,5,10,12,15-16H2,1-4H3,(H,29,33)
InChIKeyOIWSHPVBXBKKHN-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.11
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide (PubChem CID 20961331) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
PubChem CID20961331
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
SMILESCCn1c(=O)c(CCC(=O)NCc2ccc3c(c2)OCO3)c(C)c2c(C)nn(-c3cccc(C)c3)c21
InChIInChI=1S/C28H30N4O4/c1-5-31-27-26(19(4)30-32(27)21-8-6-7-17(2)13-21)18(3)22(28(31)34)10-12-25(33)29-15-20-9-11-23-24(14-20)36-16-35-23/h6-9,11,13-14H,5,10,12,15-16H2,1-4H3,(H,29,33)
InChIKeyOIWSHPVBXBKKHN-UHFFFAOYSA-N
XLogP4.11
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961356
N-(1,3-benzodioxol-5-yl)-3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 20961270
N-(1,3-benzodioxol-5-yl)-3-[7-ethyl-1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961396
N-[(3-chlorophenyl)methyl]-3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 20961304
3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 20961306
N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961047
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-6-oxo-1,4-diphenylpyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 22575764
N-[(4-ethoxyphenyl)methyl]-3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961623
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35809933
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 135892785
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
CID 53195813
N-[(2-ethoxyphenyl)methyl]-3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961620

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide (CID 20961331) is N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide is CCn1c(=O)c(CCC(=O)NCc2ccc3c(c2)OCO3)c(C)c2c(C)nn(-c3cccc(C)c3)c21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide?
The InChIKey is OIWSHPVBXBKKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-5-31-27-26(19(4)30-32(27)21-8-6-7-17(2)13-21)18(3)22(28(31)34)10-12-25(33)29-15-20-9-11-23-24(14-20)36-16-35-23/h6-9,11,13-14H,5,10,12,15-16H2,1-4H3,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide has a molecular weight of 486.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide is sourced from PubChem (CID 20961331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).