6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)

C184H200N36O2SY17-34 — CID 158529947

IUPAC6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)
SMILESC[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1cc2ccccc2cn1.[c-]1cc2cnccc2cn1.[c-]1ccc2cccnc2n1.[c-]1ccc2ccncc2n1.[c-]1ccc2cnccc2n1.[c-]1ccc2ncccc2n1.[c-]1ccc2ncncc2n1.[c-]1cnc2ccccc2n1.[c-]1nc2cc3c(cc2s1)OCO3.[c-]1ncc2ccccc2n1.[c-]1ncc2ccncc2n1.[c-]1ncc2ccncc2n1.[c-]1ncc2cnccc2n1.[c-]1nccc2ccccc12.[c-]1nccc2ccncc12.[c-]1ncnc2ccccc12.[c-]1ncnc2ccncc12
InChIInChI=1S/2C9H6N.9C8H5N2.C8H4NO2S.5C7H4N3.17C3H7.17Y/c2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-9-6-8-2-4-10-5-7(1)8;1-3-9-5-8-6-10-4-2-7(1)8;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;2*1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-5-8(12-3-9-5)2-7-6(1)10-4-11-7;2*1-2-8-3-6-4-9-5-10-7(1)6;2*1-2-8-4-7-6(1)3-9-5-10-7;1-2-6-7(9-3-1)4-8-5-10-6;17*1-3-2;;;;;;;;;;;;;;;;;/h1-5,7H;1-6H;1-3,5-6H;3*1-5H;2*1-3,5-6H;1-4,6H;2*1-5H;1-2H,4H2;1-3,5H;3*1-4H;1-2,4-5H;17*3H,1-2H3;;;;;;;;;;;;;;;;;/q34*-1;;;;;;;;;;;;;;;;;
InChIKeyAMPNAGDGHSLNRY-UHFFFAOYSA-N
MW4491.34 g/mol
LogP43.77
Rot. Bonds

About 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)

6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium) (PubChem CID 158529947) has the molecular formula C184H200N36O2SY17-34 and a molecular weight of 4491.34 g/mol. Its IUPAC name is 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium).

Molecular Properties

Compound Name6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)
PubChem CID158529947
Molecular FormulaC184H200N36O2SY17-34
Molecular Weight4491.34 g/mol
Exact Mass4489.06
IUPAC Name6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)
SMILESC[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1cc2ccccc2cn1.[c-]1cc2cnccc2cn1.[c-]1ccc2cccnc2n1.[c-]1ccc2ccncc2n1.[c-]1ccc2cnccc2n1.[c-]1ccc2ncccc2n1.[c-]1ccc2ncncc2n1.[c-]1cnc2ccccc2n1.[c-]1nc2cc3c(cc2s1)OCO3.[c-]1ncc2ccccc2n1.[c-]1ncc2ccncc2n1.[c-]1ncc2ccncc2n1.[c-]1ncc2cnccc2n1.[c-]1nccc2ccccc12.[c-]1nccc2ccncc12.[c-]1ncnc2ccccc12.[c-]1ncnc2ccncc12
InChIInChI=1S/2C9H6N.9C8H5N2.C8H4NO2S.5C7H4N3.17C3H7.17Y/c2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-9-6-8-2-4-10-5-7(1)8;1-3-9-5-8-6-10-4-2-7(1)8;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;2*1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-5-8(12-3-9-5)2-7-6(1)10-4-11-7;2*1-2-8-3-6-4-9-5-10-7(1)6;2*1-2-8-4-7-6(1)3-9-5-10-7;1-2-6-7(9-3-1)4-8-5-10-6;17*1-3-2;;;;;;;;;;;;;;;;;/h1-5,7H;1-6H;1-3,5-6H;3*1-5H;2*1-3,5-6H;1-4,6H;2*1-5H;1-2H,4H2;1-3,5H;3*1-4H;1-2,4-5H;17*3H,1-2H3;;;;;;;;;;;;;;;;;/q34*-1;;;;;;;;;;;;;;;;;
InChIKeyAMPNAGDGHSLNRY-UHFFFAOYSA-N
XLogP43.77
TPSA482.50 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004491.34
LogP ≤ 543.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)?
The IUPAC name of 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium) (CID 158529947) is 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium).
What is the SMILES notation for 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)?
The canonical SMILES for 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium) is C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1cc2ccccc2cn1.[c-]1cc2cnccc2cn1.[c-]1ccc2cccnc2n1.[c-]1ccc2ccncc2n1.[c-]1ccc2cnccc2n1.[c-]1ccc2ncccc2n1.[c-]1ccc2ncncc2n1.[c-]1cnc2ccccc2n1.[c-]1nc2cc3c(cc2s1)OCO3.[c-]1ncc2ccccc2n1.[c-]1ncc2ccncc2n1.[c-]1ncc2ccncc2n1.[c-]1ncc2cnccc2n1.[c-]1nccc2ccccc12.[c-]1nccc2ccncc12.[c-]1ncnc2ccccc12.[c-]1ncnc2ccncc12.
What is the InChIKey of 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)?
The InChIKey is AMPNAGDGHSLNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6N.9C8H5N2.C8H4NO2S.5C7H4N3.17C3H7.17Y/c2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-9-6-8-2-4-10-5-7(1)8;1-3-9-5-8-6-10-4-2-7(1)8;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;2*1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-5-8(12-3-9-5)2-7-6(1)10-4-11-7;2*1-2-8-3-6-4-9-5-10-7(1)6;2*1-2-8-4-7-6(1)3-9-5-10-7;1-2-6-7(9-3-1)4-8-5-10-6;17*1-3-2;;;;;;;;;;;;;;;;;/h1-5,7H;1-6H;1-3,5-6H;3*1-5H;2*1-3,5-6H;1-4,6H;2*1-5H;1-2H,4H2;1-3,5H;3*1-4H;1-2,4-5H;17*3H,1-2H3;;;;;;;;;;;;;;;;;/q34*-1;;;;;;;;;;;;;;;;;.
What are the key properties of 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)?
6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium) has a molecular weight of 4491.34 g/mol, XLogP of 43.77, 0 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium) is sourced from PubChem (CID 158529947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).