[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C28H32N4O3 — CID 112800068

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C28H32N4O3/c33-28(32-15-13-31(14-16-32)12-11-30-9-3-4-10-30)23-20-25(29-24-6-2-1-5-22(23)24)21-7-8-26-27(19-21)35-18-17-34-26/h1-2,5-8,19-20H,3-4,9-18H2
InChIKeyTYADRBXAQVJVKC-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.53
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 112800068) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID112800068
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C28H32N4O3/c33-28(32-15-13-31(14-16-32)12-11-30-9-3-4-10-30)23-20-25(29-24-6-2-1-5-22(23)24)21-7-8-26-27(19-21)35-18-17-34-26/h1-2,5-8,19-20H,3-4,9-18H2
InChIKeyTYADRBXAQVJVKC-UHFFFAOYSA-N
XLogP3.53
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6185790
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17372471
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carbonyl chloride
CID 46779784
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 38417891
[2-(3-chlorophenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 1261463
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]acetamide
CID 46653075
2-(4-chlorophenyl)-N-[2-[4-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
CID 4618121
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 112800068) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is TYADRBXAQVJVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c33-28(32-15-13-31(14-16-32)12-11-30-9-3-4-10-30)23-20-25(29-24-6-2-1-5-22(23)24)21-7-8-26-27(19-21)35-18-17-34-26/h1-2,5-8,19-20H,3-4,9-18H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 472.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112800068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).