4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole

C19H22N3O4S- — CID 126508135

IUPAC4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole
SMILESCOC(=O)c1ccc(CN(CCc2cccc3c2CN(C)C3)S(=O)[O-])nc1
InChIInChI=1S/C19H23N3O4S/c1-21-11-16-5-3-4-14(18(16)13-21)8-9-22(27(24)25)12-17-7-6-15(10-20-17)19(23)26-2/h3-7,10H,8-9,11-13H2,1-2H3,(H,24,25)/p-1
InChIKeyYNTPIUPNTFEGET-UHFFFAOYSA-M
MW388.47 g/mol
LogP1.65
Rot. Bonds7

About 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole

4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole (PubChem CID 126508135) has the molecular formula C19H22N3O4S- and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole
PubChem CID126508135
Molecular FormulaC19H22N3O4S-
Molecular Weight388.47 g/mol
Exact Mass388.13
IUPAC Name4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole
SMILESCOC(=O)c1ccc(CN(CCc2cccc3c2CN(C)C3)S(=O)[O-])nc1
InChIInChI=1S/C19H23N3O4S/c1-21-11-16-5-3-4-14(18(16)13-21)8-9-22(27(24)25)12-17-7-6-15(10-20-17)19(23)26-2/h3-7,10H,8-9,11-13H2,1-2H3,(H,24,25)/p-1
InChIKeyYNTPIUPNTFEGET-UHFFFAOYSA-M
XLogP1.65
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
CID 126506799
4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine
CID 126506044
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
methyl 6-[[5-hydroxypentyl(methyl)amino]methyl]pyridine-3-carboxylate
CID 107200733
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
CID 154989686

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole?
The IUPAC name of 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole (CID 126508135) is 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole.
What is the SMILES notation for 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole?
The canonical SMILES for 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole is COC(=O)c1ccc(CN(CCc2cccc3c2CN(C)C3)S(=O)[O-])nc1.
What is the InChIKey of 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole?
The InChIKey is YNTPIUPNTFEGET-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N3O4S/c1-21-11-16-5-3-4-14(18(16)13-21)8-9-22(27(24)25)12-17-7-6-15(10-20-17)19(23)26-2/h3-7,10H,8-9,11-13H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole?
4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole has a molecular weight of 388.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole is sourced from PubChem (CID 126508135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).