[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride

C30H30ClN3O3 — CID 126851124

IUPAC[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride
SMILESCc1ccc(C)c(N2CCN(c3c(C(=O)c4ccccc4)cnc4cc5c(cc34)OCCO5)CC2)c1.Cl
InChIInChI=1S/C30H29N3O3.ClH/c1-20-8-9-21(2)26(16-20)32-10-12-33(13-11-32)29-23-17-27-28(36-15-14-35-27)18-25(23)31-19-24(29)30(34)22-6-4-3-5-7-22;/h3-9,16-19H,10-15H2,1-2H3;1H
InChIKeyABMWHDYXSWPGIO-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.60
Rot. Bonds4

About [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride

[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride (PubChem CID 126851124) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride
PubChem CID126851124
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC Name[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride
SMILESCc1ccc(C)c(N2CCN(c3c(C(=O)c4ccccc4)cnc4cc5c(cc34)OCCO5)CC2)c1.Cl
InChIInChI=1S/C30H29N3O3.ClH/c1-20-8-9-21(2)26(16-20)32-10-12-33(13-11-32)29-23-17-27-28(36-15-14-35-27)18-25(23)31-19-24(29)30(34)22-6-4-3-5-7-22;/h3-9,16-19H,10-15H2,1-2H3;1H
InChIKeyABMWHDYXSWPGIO-UHFFFAOYSA-N
XLogP5.60
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride?
The IUPAC name of [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride (CID 126851124) is [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride?
The canonical SMILES for [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride is Cc1ccc(C)c(N2CCN(c3c(C(=O)c4ccccc4)cnc4cc5c(cc34)OCCO5)CC2)c1.Cl.
What is the InChIKey of [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride?
The InChIKey is ABMWHDYXSWPGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3.ClH/c1-20-8-9-21(2)26(16-20)32-10-12-33(13-11-32)29-23-17-27-28(36-15-14-35-27)18-25(23)31-19-24(29)30(34)22-6-4-3-5-7-22;/h3-9,16-19H,10-15H2,1-2H3;1H.
What are the key properties of [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride?
[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride has a molecular weight of 516.04 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 126851124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).