3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

C24H21BrCl2N4O3 — CID 155158370

IUPAC3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESOC1C(n2ccc3c(Cl)ncnc32)CC2(COC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C1O
InChIInChI=1S/C24H21BrCl2N4O3/c25-16-7-13-2-1-12(6-17(13)30-22(16)27)5-14-8-24(10-34-14)9-18(19(32)20(24)33)31-4-3-15-21(26)28-11-29-23(15)31/h1-4,6-7,11,14,18-20,32-33H,5,8-10H2
InChIKeyZDADBPOVIYUNPO-UHFFFAOYSA-N
MW564.27 g/mol
LogP4.73
Rot. Bonds3

About 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155158370) has the molecular formula C24H21BrCl2N4O3 and a molecular weight of 564.27 g/mol. Its IUPAC name is 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155158370
Molecular FormulaC24H21BrCl2N4O3
Molecular Weight564.27 g/mol
Exact Mass562.02
IUPAC Name3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESOC1C(n2ccc3c(Cl)ncnc32)CC2(COC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C1O
InChIInChI=1S/C24H21BrCl2N4O3/c25-16-7-13-2-1-12(6-17(13)30-22(16)27)5-14-8-24(10-34-14)9-18(19(32)20(24)33)31-4-3-15-21(26)28-11-29-23(15)31/h1-4,6-7,11,14,18-20,32-33H,5,8-10H2
InChIKeyZDADBPOVIYUNPO-UHFFFAOYSA-N
XLogP4.73
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.27
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The IUPAC name of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (CID 155158370) is 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is OC1C(n2ccc3c(Cl)ncnc32)CC2(COC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C1O.
What is the InChIKey of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is ZDADBPOVIYUNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N4O3/c25-16-7-13-2-1-12(6-17(13)30-22(16)27)5-14-8-24(10-34-14)9-18(19(32)20(24)33)31-4-3-15-21(26)28-11-29-23(15)31/h1-4,6-7,11,14,18-20,32-33H,5,8-10H2.
What are the key properties of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 564.27 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).