[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C26H25N3O4 — CID 31368629

IUPAC[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESO=C(c1cc(C2CC2)nc2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C26H25N3O4/c30-25(19-15-21(17-9-10-17)27-20-6-2-1-5-18(19)20)28-11-13-29(14-12-28)26(31)24-16-32-22-7-3-4-8-23(22)33-24/h1-8,15,17,24H,9-14,16H2/t24-/m1/s1
InChIKeyIBXSHQVCRJAKIE-XMMPIXPASA-N
MW443.50 g/mol
LogP3.24
Rot. Bonds3

About [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 31368629) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID31368629
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESO=C(c1cc(C2CC2)nc2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C26H25N3O4/c30-25(19-15-21(17-9-10-17)27-20-6-2-1-5-18(19)20)28-11-13-29(14-12-28)26(31)24-16-32-22-7-3-4-8-23(22)33-24/h1-8,15,17,24H,9-14,16H2/t24-/m1/s1
InChIKeyIBXSHQVCRJAKIE-XMMPIXPASA-N
XLogP3.24
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-(2-cyclopropylquinolin-4-yl)methanone;dihydrochloride
CID 119374525
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
CID 24545413
(2-cyclopropylquinolin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78794847
[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 25492312
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone
CID 42909454
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619
(2-cyclopropylquinolin-4-yl)-[(6S)-6-hydroxy-1,4-oxazepan-4-yl]methanone
CID 97434231
2-[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-N,N-diethylacetamide
CID 39488256
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 51927445
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-(2-cyclopropylquinoline-4-carbonyl)-3-hydroxypiperidine-3-carboxylic acid
CID 126838949

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 31368629) is [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is IBXSHQVCRJAKIE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25N3O4/c30-25(19-15-21(17-9-10-17)27-20-6-2-1-5-18(19)20)28-11-13-29(14-12-28)26(31)24-16-32-22-7-3-4-8-23(22)33-24/h1-8,15,17,24H,9-14,16H2/t24-/m1/s1.
What are the key properties of [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 443.50 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 31368629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).