3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol

C23H23N5O3 — CID 155159171

IUPAC3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ccc2ccc(C3CC4(CO3)CC(n3ccc5cncnc53)C(O)C4O)cc2n1
InChIInChI=1S/C23H23N5O3/c24-19-4-3-13-1-2-14(7-16(13)27-19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-5-15-10-25-12-26-22(15)28/h1-7,10,12,17-18,20-21,29-30H,8-9,11H2,(H2,24,27)
InChIKeyFWNZRWWQMUONAK-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.38
Rot. Bonds2

About 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol

3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155159171) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155159171
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ccc2ccc(C3CC4(CO3)CC(n3ccc5cncnc53)C(O)C4O)cc2n1
InChIInChI=1S/C23H23N5O3/c24-19-4-3-13-1-2-14(7-16(13)27-19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-5-15-10-25-12-26-22(15)28/h1-7,10,12,17-18,20-21,29-30H,8-9,11H2,(H2,24,27)
InChIKeyFWNZRWWQMUONAK-UHFFFAOYSA-N
XLogP2.38
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol?
The IUPAC name of 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol (CID 155159171) is 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol is Nc1ccc2ccc(C3CC4(CO3)CC(n3ccc5cncnc53)C(O)C4O)cc2n1.
What is the InChIKey of 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is FWNZRWWQMUONAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c24-19-4-3-13-1-2-14(7-16(13)27-19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-5-15-10-25-12-26-22(15)28/h1-7,10,12,17-18,20-21,29-30H,8-9,11H2,(H2,24,27).
What are the key properties of 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol?
3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 417.47 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155159171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).