2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

C22H26N4O4 — CID 26233528

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C22H26N4O4/c1-2-26-17-7-10-25(14-16(17)20(23-26)22(28)24-8-3-4-9-24)21(27)15-5-6-18-19(13-15)30-12-11-29-18/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeyNKAYCMVGCJKKHP-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.11
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 26233528) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID26233528
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C22H26N4O4/c1-2-26-17-7-10-25(14-16(17)20(23-26)22(28)24-8-3-4-9-24)21(27)15-5-6-18-19(13-15)30-12-11-29-18/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeyNKAYCMVGCJKKHP-UHFFFAOYSA-N
XLogP2.11
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 29180510
[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 26231537
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
1,3-benzodioxol-5-yl-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 71837230
[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-naphthalen-2-ylmethanone
CID 26139731
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
CID 38180564
azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45164525
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 26233528) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is CCn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is NKAYCMVGCJKKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-26-17-7-10-25(14-16(17)20(23-26)22(28)24-8-3-4-9-24)21(27)15-5-6-18-19(13-15)30-12-11-29-18/h5-6,13H,2-4,7-12,14H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 410.47 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 26233528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).