2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C29H27N3O3S — CID 3218851

IUPAC2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2cc3c(cc2cc1Cc1ccccc1)OCO3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H27N3O3S/c33-28(32-13-11-31(12-14-32)24-9-5-2-6-10-24)19-36-29-23(15-21-7-3-1-4-8-21)16-22-17-26-27(35-20-34-26)18-25(22)30-29/h1-10,16-18H,11-15,19-20H2
InChIKeyBCXJOFYYYOLTSK-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.00
Rot. Bonds6

About 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3218851) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3218851
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2cc3c(cc2cc1Cc1ccccc1)OCO3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H27N3O3S/c33-28(32-13-11-31(12-14-32)24-9-5-2-6-10-24)19-36-29-23(15-21-7-3-1-4-8-21)16-22-17-26-27(35-20-34-26)18-25(22)30-29/h1-10,16-18H,11-15,19-20H2
InChIKeyBCXJOFYYYOLTSK-UHFFFAOYSA-N
XLogP5.00
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3208237
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46357691
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1008010
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7383528
2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 35477134
2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110853146
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1173473
1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 4821831
1-(4-phenylpiperazin-1-yl)-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 46392419
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761

Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3218851) is 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nc2cc3c(cc2cc1Cc1ccccc1)OCO3)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is BCXJOFYYYOLTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c33-28(32-13-11-31(12-14-32)24-9-5-2-6-10-24)19-36-29-23(15-21-7-3-1-4-8-21)16-22-17-26-27(35-20-34-26)18-25(22)30-29/h1-10,16-18H,11-15,19-20H2.
What are the key properties of 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 497.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3218851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).