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

C24H22BrCl2N5O2 — CID 155158394

IUPAC3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
SMILESOC1C(n2ccc3c(Cl)ncnc32)CC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C1O
InChIInChI=1S/C24H22BrCl2N5O2/c25-16-7-13-2-1-12(6-17(13)31-22(16)27)5-14-8-24(10-28-14)9-18(19(33)20(24)34)32-4-3-15-21(26)29-11-30-23(15)32/h1-4,6-7,11,14,18-20,28,33-34H,5,8-10H2
InChIKeyIOHWQHRDAASWPN-UHFFFAOYSA-N
MW563.28 g/mol
LogP4.31
Rot. Bonds3

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

3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol (PubChem CID 155158394) has the molecular formula C24H22BrCl2N5O2 and a molecular weight of 563.28 g/mol. Its IUPAC name is 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[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-azaspiro[4.4]nonane-8,9-diol
PubChem CID155158394
Molecular FormulaC24H22BrCl2N5O2
Molecular Weight563.28 g/mol
Exact Mass561.03
IUPAC Name3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
SMILESOC1C(n2ccc3c(Cl)ncnc32)CC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C1O
InChIInChI=1S/C24H22BrCl2N5O2/c25-16-7-13-2-1-12(6-17(13)31-22(16)27)5-14-8-24(10-28-14)9-18(19(33)20(24)34)32-4-3-15-21(26)29-11-30-23(15)32/h1-4,6-7,11,14,18-20,28,33-34H,5,8-10H2
InChIKeyIOHWQHRDAASWPN-UHFFFAOYSA-N
XLogP4.31
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.28
LogP ≤ 54.31
H-Bond Donors ≤ 53
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-azaspiro[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-azaspiro[4.4]nonane-8,9-diol (CID 155158394) is 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[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-azaspiro[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-azaspiro[4.4]nonane-8,9-diol is OC1C(n2ccc3c(Cl)ncnc32)CC2(CNC(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-azaspiro[4.4]nonane-8,9-diol?
The InChIKey is IOHWQHRDAASWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N5O2/c25-16-7-13-2-1-12(6-17(13)31-22(16)27)5-14-8-24(10-28-14)9-18(19(33)20(24)34)32-4-3-15-21(26)29-11-30-23(15)32/h1-4,6-7,11,14,18-20,28,33-34H,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-azaspiro[4.4]nonane-8,9-diol?
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol has a molecular weight of 563.28 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 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-azaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).