3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine

C24H28N3O2+ — CID 90884145

IUPAC3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](C[N+]1(CCCN)CCc2ccccc21)O3
InChIInChI=1S/C24H28N3O2/c1-17-7-8-20-21(26-17)9-10-23-24(20)29-19(16-28-23)15-27(13-4-12-25)14-11-18-5-2-3-6-22(18)27/h2-3,5-10,19H,4,11-16,25H2,1H3/q+1/t19-,27?/m0/s1
InChIKeyMRDLCIIBAFWPGF-JDEXWRGDSA-N
MW390.51 g/mol
LogP3.60
Rot. Bonds5

About 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine

3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine (PubChem CID 90884145) has the molecular formula C24H28N3O2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine
PubChem CID90884145
Molecular FormulaC24H28N3O2+
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC Name3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](C[N+]1(CCCN)CCc2ccccc21)O3
InChIInChI=1S/C24H28N3O2/c1-17-7-8-20-21(26-17)9-10-23-24(20)29-19(16-28-23)15-27(13-4-12-25)14-11-18-5-2-3-6-22(18)27/h2-3,5-10,19H,4,11-16,25H2,1H3/q+1/t19-,27?/m0/s1
InChIKeyMRDLCIIBAFWPGF-JDEXWRGDSA-N
XLogP3.60
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine (CID 90884145) is 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine is Cc1ccc2c3c(ccc2n1)OC[C@H](C[N+]1(CCCN)CCc2ccccc21)O3.
What is the InChIKey of 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine?
The InChIKey is MRDLCIIBAFWPGF-JDEXWRGDSA-N. The full InChI is InChI=1S/C24H28N3O2/c1-17-7-8-20-21(26-17)9-10-23-24(20)29-19(16-28-23)15-27(13-4-12-25)14-11-18-5-2-3-6-22(18)27/h2-3,5-10,19H,4,11-16,25H2,1H3/q+1/t19-,27?/m0/s1.
What are the key properties of 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine?
3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine has a molecular weight of 390.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-2,3-dihydroindol-1-ium-1-yl]propan-1-amine is sourced from PubChem (CID 90884145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).