[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone

C24H25N2O3+ — CID 2138558

IUPAC[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c[nH+]c3cc4c(cc3c2N2CCCCCC2)OCO4)cc1
InChIInChI=1S/C24H24N2O3/c1-16-6-8-17(9-7-16)24(27)19-14-25-20-13-22-21(28-15-29-22)12-18(20)23(19)26-10-4-2-3-5-11-26/h6-9,12-14H,2-5,10-11,15H2,1H3/p+1
InChIKeyNNRGVMHWZBBXKN-UHFFFAOYSA-O
MW389.48 g/mol
LogP4.30
Rot. Bonds3

About [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone

[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone (PubChem CID 2138558) has the molecular formula C24H25N2O3+ and a molecular weight of 389.48 g/mol. Its IUPAC name is [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone
PubChem CID2138558
Molecular FormulaC24H25N2O3+
Molecular Weight389.48 g/mol
Exact Mass389.19
IUPAC Name[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c[nH+]c3cc4c(cc3c2N2CCCCCC2)OCO4)cc1
InChIInChI=1S/C24H24N2O3/c1-16-6-8-17(9-7-16)24(27)19-14-25-20-13-22-21(28-15-29-22)12-18(20)23(19)26-10-4-2-3-5-11-26/h6-9,12-14H,2-5,10-11,15H2,1H3/p+1
InChIKeyNNRGVMHWZBBXKN-UHFFFAOYSA-O
XLogP4.30
TPSA52.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082
[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone
CID 2138115
furo[2,3-f][1,3]benzodioxol-6-yl-(4-methylphenyl)methanone
CID 60587967
[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride
CID 126851124
(4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone
CID 7183667
1,3-benzodioxol-5-yl-diethyl-(4-methylbenzoyl)azanium
CID 173098641
(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-phenylmethanone
CID 102545495
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432
(4-chloro-3-pyrrolidin-1-ylphenyl)-(4-methylphenyl)methanone
CID 168515724
5-methyl-2-piperidin-1-ylbenzene-1,3-dicarboxylic acid
CID 174667046
7-(3,4-dimethylbenzoyl)-5-[(4-methylphenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 20864589

Frequently Asked Questions

What is the IUPAC name of [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone?
The IUPAC name of [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone (CID 2138558) is [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2c[nH+]c3cc4c(cc3c2N2CCCCCC2)OCO4)cc1.
What is the InChIKey of [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone?
The InChIKey is NNRGVMHWZBBXKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2O3/c1-16-6-8-17(9-7-16)24(27)19-14-25-20-13-22-21(28-15-29-22)12-18(20)23(19)26-10-4-2-3-5-11-26/h6-9,12-14H,2-5,10-11,15H2,1H3/p+1.
What are the key properties of [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone?
[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone has a molecular weight of 389.48 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 2138558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).