[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C23H27N3O4 — CID 25492312

IUPAC[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H27N3O4/c1-15-13-18(16(2)26(15)17-7-8-17)22(27)24-9-11-25(12-10-24)23(28)21-14-29-19-5-3-4-6-20(19)30-21/h3-6,13,17,21H,7-12,14H2,1-2H3/t21-/m0/s1
InChIKeyREACAZXSQRAEJO-NRFANRHFSA-N
MW409.49 g/mol
LogP2.56
Rot. Bonds3

About [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 25492312) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID25492312
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H27N3O4/c1-15-13-18(16(2)26(15)17-7-8-17)22(27)24-9-11-25(12-10-24)23(28)21-14-29-19-5-3-4-6-20(19)30-21/h3-6,13,17,21H,7-12,14H2,1-2H3/t21-/m0/s1
InChIKeyREACAZXSQRAEJO-NRFANRHFSA-N
XLogP2.56
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 51927445
phenyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 110803594
[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 31368629
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
(4-benzylpiperazin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 36677795
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 25492312) is [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C)n1C1CC1.
What is the InChIKey of [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is REACAZXSQRAEJO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-13-18(16(2)26(15)17-7-8-17)22(27)24-9-11-25(12-10-24)23(28)21-14-29-19-5-3-4-6-20(19)30-21/h3-6,13,17,21H,7-12,14H2,1-2H3/t21-/m0/s1.
What are the key properties of [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 25492312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).