[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone

C31H31N3O6 — CID 2082718

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C31H31N3O6/c1-36-28-15-21(16-29(37-2)30(28)38-3)25-17-23(22-6-4-5-7-24(22)32-25)31(35)34-12-10-33(11-13-34)18-20-8-9-26-27(14-20)40-19-39-26/h4-9,14-17H,10-13,18-19H2,1-3H3
InChIKeyJTLQKGWASZUEAY-UHFFFAOYSA-N
MW541.60 g/mol
LogP4.61
Rot. Bonds7

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 2082718) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
PubChem CID2082718
Molecular FormulaC31H31N3O6
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C31H31N3O6/c1-36-28-15-21(16-29(37-2)30(28)38-3)25-17-23(22-6-4-5-7-24(22)32-25)31(35)34-12-10-33(11-13-34)18-20-8-9-26-27(14-20)40-19-39-26/h4-9,14-17H,10-13,18-19H2,1-3H3
InChIKeyJTLQKGWASZUEAY-UHFFFAOYSA-N
XLogP4.61
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4259485
N-methyl-1-[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]piperidine-4-carboxamide
CID 55469276
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6185790
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 166185301
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone
CID 42877320
[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 143490050
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
CID 10694348
[2-(4-ethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3554779
(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 3548276

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone (CID 2082718) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone is COc1cc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is JTLQKGWASZUEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-36-28-15-21(16-29(37-2)30(28)38-3)25-17-23(22-6-4-5-7-24(22)32-25)31(35)34-12-10-33(11-13-34)18-20-8-9-26-27(14-20)40-19-39-26/h4-9,14-17H,10-13,18-19H2,1-3H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 541.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 2082718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).