3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol

C51H56Br2N12O4 — CID 165004110

IUPAC3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol
SMILESCCCNc1ncnc2c1ccn2C1CC2(CNC(c3ccc4cc(Br)c(N)nc4c3)C2)C(O)C1O.CN1CC2(CC1c1ccc3cc(Br)c(N)nc3c1)CC(n1ccc3cccnc31)C(O)C2O
InChIInChI=1S/C26H30BrN7O2.C25H26BrN5O2/c1-2-6-29-24-16-5-7-34(25(16)32-13-31-24)20-11-26(22(36)21(20)35)10-19(30-12-26)15-4-3-14-8-17(27)23(28)33-18(14)9-15;1-30-13-25(11-19(30)16-5-4-15-9-17(26)23(27)29-18(15)10-16)12-20(21(32)22(25)33)31-8-6-14-3-2-7-28-24(14)31/h3-5,7-9,13,19-22,30,35-36H,2,6,10-12H2,1H3,(H2,28,33)(H,29,31,32);2-10,19-22,32-33H,11-13H2,1H3,(H2,27,29)
InChIKeyIRWKZKQTAWQWEA-UHFFFAOYSA-N
MW1060.90 g/mol
LogP7.19
Rot. Bonds7

About 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol

3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol (PubChem CID 165004110) has the molecular formula C51H56Br2N12O4 and a molecular weight of 1060.90 g/mol. Its IUPAC name is 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol
PubChem CID165004110
Molecular FormulaC51H56Br2N12O4
Molecular Weight1060.90 g/mol
Exact Mass1058.29
IUPAC Name3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol
SMILESCCCNc1ncnc2c1ccn2C1CC2(CNC(c3ccc4cc(Br)c(N)nc4c3)C2)C(O)C1O.CN1CC2(CC1c1ccc3cc(Br)c(N)nc3c1)CC(n1ccc3cccnc31)C(O)C2O
InChIInChI=1S/C26H30BrN7O2.C25H26BrN5O2/c1-2-6-29-24-16-5-7-34(25(16)32-13-31-24)20-11-26(22(36)21(20)35)10-19(30-12-26)15-4-3-14-8-17(27)23(28)33-18(14)9-15;1-30-13-25(11-19(30)16-5-4-15-9-17(26)23(27)29-18(15)10-16)12-20(21(32)22(25)33)31-8-6-14-3-2-7-28-24(14)31/h3-5,7-9,13,19-22,30,35-36H,2,6,10-12H2,1H3,(H2,28,33)(H,29,31,32);2-10,19-22,32-33H,11-13H2,1H3,(H2,27,29)
InChIKeyIRWKZKQTAWQWEA-UHFFFAOYSA-N
XLogP7.19
TPSA234.57 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.90
LogP ≤ 57.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol?
The IUPAC name of 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol (CID 165004110) is 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol is CCCNc1ncnc2c1ccn2C1CC2(CNC(c3ccc4cc(Br)c(N)nc4c3)C2)C(O)C1O.CN1CC2(CC1c1ccc3cc(Br)c(N)nc3c1)CC(n1ccc3cccnc31)C(O)C2O.
What is the InChIKey of 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol?
The InChIKey is IRWKZKQTAWQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN7O2.C25H26BrN5O2/c1-2-6-29-24-16-5-7-34(25(16)32-13-31-24)20-11-26(22(36)21(20)35)10-19(30-12-26)15-4-3-14-8-17(27)23(28)33-18(14)9-15;1-30-13-25(11-19(30)16-5-4-15-9-17(26)23(27)29-18(15)10-16)12-20(21(32)22(25)33)31-8-6-14-3-2-7-28-24(14)31/h3-5,7-9,13,19-22,30,35-36H,2,6,10-12H2,1H3,(H2,28,33)(H,29,31,32);2-10,19-22,32-33H,11-13H2,1H3,(H2,27,29).
What are the key properties of 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol?
3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol has a molecular weight of 1060.90 g/mol, XLogP of 7.19, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 165004110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).