2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone

C23H24N4O4 — CID 33369256

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1-n1cccc1
InChIInChI=1S/C23H24N4O4/c1-25-22(26-8-2-3-9-26)18(15-24-25)23(29)27-10-6-16(7-11-27)21(28)17-4-5-19-20(14-17)31-13-12-30-19/h2-5,8-9,14-16H,6-7,10-13H2,1H3
InChIKeyLQNVNVUWCCZSNM-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.72
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone (PubChem CID 33369256) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
PubChem CID33369256
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1-n1cccc1
InChIInChI=1S/C23H24N4O4/c1-25-22(26-8-2-3-9-26)18(15-24-25)23(29)27-10-6-16(7-11-27)21(28)17-4-5-19-20(14-17)31-13-12-30-19/h2-5,8-9,14-16H,6-7,10-13H2,1H3
InChIKeyLQNVNVUWCCZSNM-UHFFFAOYSA-N
XLogP2.72
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33368421
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25485977
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
[1-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 16622883
[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 25482181
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 16613531
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(6-methyl-2-phenylquinoline-4-carbonyl)piperidin-4-yl]methanone
CID 16606397
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone
CID 33185662
(3-hydroxyazetidin-1-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
CID 55178974
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 75466640
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone (CID 33369256) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone is Cn1ncc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1-n1cccc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
The InChIKey is LQNVNVUWCCZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-25-22(26-8-2-3-9-26)18(15-24-25)23(29)27-10-6-16(7-11-27)21(28)17-4-5-19-20(14-17)31-13-12-30-19/h2-5,8-9,14-16H,6-7,10-13H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone has a molecular weight of 420.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 33369256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).