bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol

C96H97Br2N19O12 — CID 165098125

About bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol

bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 165098125) has the molecular formula C96H97Br2N19O12 and a molecular weight of 1868.76 g/mol. Its IUPAC name is bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

• Compound Name: bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol
• PubChem CID: 165098125
• Molecular Formula: C96H97Br2N19O12
• Molecular Weight: 1868.76 g/mol
• Exact Mass: 1865.59
• IUPAC Name: bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol
• SMILES: Cc1ncnc2c1ccn2C1CC2(COC(c3ccc4cc(Br)c(N)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1CC2(COC(c3ccc4cc(Br)c(N)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1CC2(COC(c3ccc4ccc(N)nc4c3)C2)C(O)C1O.Nc1ccc2ccc(C3CC4(CO3)CC(n3ccc5cccnc53)C(O)C4O)cc2n1
• InChI: InChI=1S/2C24H24BrN5O3.C24H25N5O3.C24H24N4O3/c2*1-12-15-4-5-30(23(15)28-11-27-12)18-8-24(21(32)20(18)31)9-19(33-10-24)14-3-2-13-6-16(25)22(26)29-17(13)7-14;1-13-16-6-7-29(23(16)27-12-26-13)18-9-24(22(31)21(18)30)10-19(32-11-24)15-3-2-14-4-5-20(25)28-17(14)8-15;25-20-6-5-14-3-4-16(10-17(14)27-20)19-12-24(13-31-19)11-18(21(29)22(24)30)28-9-7-15-2-1-8-26-23(15)28/h2*2-7,11,18-21,31-32H,8-10H2,1H3,(H2,26,29);2-8,12,18-19,21-22,30-31H,9-11H2,1H3,(H2,25,28);1-10,18-19,21-22,29-30H,11-13H2,(H2,25,27)
• InChIKey: XVYUHSBTPFXEOR-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 464.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 8
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.76
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol?

The IUPAC name of bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol (CID 165098125) is bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol.

What is the SMILES notation for bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol?

The canonical SMILES for bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol is Cc1ncnc2c1ccn2C1CC2(COC(c3ccc4cc(Br)c(N)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1CC2(COC(c3ccc4cc(Br)c(N)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1CC2(COC(c3ccc4ccc(N)nc4c3)C2)C(O)C1O.Nc1ccc2ccc(C3CC4(CO3)CC(n3ccc5cccnc53)C(O)C4O)cc2n1.

What is the InChIKey of bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol?

The InChIKey is XVYUHSBTPFXEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24BrN5O3.C24H25N5O3.C24H24N4O3/c2*1-12-15-4-5-30(23(15)28-11-27-12)18-8-24(21(32)20(18)31)9-19(33-10-24)14-3-2-13-6-16(25)22(26)29-17(13)7-14;1-13-16-6-7-29(23(16)27-12-26-13)18-9-24(22(31)21(18)30)10-19(32-11-24)15-3-2-14-4-5-20(25)28-17(14)8-15;25-20-6-5-14-3-4-16(10-17(14)27-20)19-12-24(13-31-19)11-18(21(29)22(24)30)28-9-7-15-2-1-8-26-23(15)28/h2*2-7,11,18-21,31-32H,8-10H2,1H3,(H2,26,29);2-8,12,18-19,21-22,30-31H,9-11H2,1H3,(H2,25,28);1-10,18-19,21-22,29-30H,11-13H2,(H2,25,27).

What are the key properties of bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol?

bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 1868.76 g/mol, XLogP of 12.56, 8 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 165098125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).