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

C29H25Cl2N3O3 — CID 4094503

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone
SMILESCc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H25Cl2N3O3/c1-18-27(22-4-2-3-5-24(22)32-28(18)21-8-7-20(30)15-23(21)31)29(35)34-12-10-33(11-13-34)16-19-6-9-25-26(14-19)37-17-36-25/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyVVDISDRKJPCJSP-UHFFFAOYSA-N
MW534.44 g/mol
LogP6.20
Rot. Bonds4

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone (PubChem CID 4094503) has the molecular formula C29H25Cl2N3O3 and a molecular weight of 534.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone
PubChem CID4094503
Molecular FormulaC29H25Cl2N3O3
Molecular Weight534.44 g/mol
Exact Mass533.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone
SMILESCc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H25Cl2N3O3/c1-18-27(22-4-2-3-5-24(22)32-28(18)21-8-7-20(30)15-23(21)31)29(35)34-12-10-33(11-13-34)16-19-6-9-25-26(14-19)37-17-36-25/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyVVDISDRKJPCJSP-UHFFFAOYSA-N
XLogP6.20
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4247332
(4-benzylpiperazin-1-yl)-[2-(4-chlorophenyl)-3-methylquinolin-4-yl]methanone
CID 1023261
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 39080556
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920454
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
CID 2965435
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone
CID 4750097
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42759340

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone (CID 4094503) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone is Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone?
The InChIKey is VVDISDRKJPCJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3/c1-18-27(22-4-2-3-5-24(22)32-28(18)21-8-7-20(30)15-23(21)31)29(35)34-12-10-33(11-13-34)16-19-6-9-25-26(14-19)37-17-36-25/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone has a molecular weight of 534.44 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone is sourced from PubChem (CID 4094503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).