3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)

C73H71Br3Cl3N15O8 — CID 165001211

IUPAC3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)
SMILESCc1ncnc2c1ccn2C1CC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1OC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1OC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O
InChIInChI=1S/C25H25BrClN5O2.2C24H23BrClN5O3/c1-13-17-4-5-32(24(17)30-12-29-13)20-10-25(22(34)21(20)33)9-16(28-11-25)6-14-2-3-15-8-18(26)23(27)31-19(15)7-14;2*1-12-16-4-5-31(22(16)29-11-28-12)23-19(32)20(33)24(34-23)9-15(27-10-24)6-13-2-3-14-8-17(25)21(26)30-18(14)7-13/h2-5,7-8,12,16,20-22,28,33-34H,6,9-11H2,1H3;2*2-5,7-8,11,15,19-20,23,27,32-33H,6,9-10H2,1H3
InChIKeyIGYZCDRBVDXVFL-UHFFFAOYSA-N
MW1632.54 g/mol
LogP10.56
Rot. Bonds9

About 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)

3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol) (PubChem CID 165001211) has the molecular formula C73H71Br3Cl3N15O8 and a molecular weight of 1632.54 g/mol. Its IUPAC name is 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol).

Molecular Properties

Compound Name3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)
PubChem CID165001211
Molecular FormulaC73H71Br3Cl3N15O8
Molecular Weight1632.54 g/mol
Exact Mass1627.22
IUPAC Name3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)
SMILESCc1ncnc2c1ccn2C1CC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1OC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1OC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O
InChIInChI=1S/C25H25BrClN5O2.2C24H23BrClN5O3/c1-13-17-4-5-32(24(17)30-12-29-13)20-10-25(22(34)21(20)33)9-16(28-11-25)6-14-2-3-15-8-18(26)23(27)31-19(15)7-14;2*1-12-16-4-5-31(22(16)29-11-28-12)23-19(32)20(33)24(34-23)9-15(27-10-24)6-13-2-3-14-8-17(25)21(26)30-18(14)7-13/h2-5,7-8,12,16,20-22,28,33-34H,6,9-11H2,1H3;2*2-5,7-8,11,15,19-20,23,27,32-33H,6,9-10H2,1H3
InChIKeyIGYZCDRBVDXVFL-UHFFFAOYSA-N
XLogP10.56
TPSA306.73 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.54
LogP ≤ 510.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)?
The IUPAC name of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol) (CID 165001211) is 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol).
What is the SMILES notation for 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)?
The canonical SMILES for 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol) is Cc1ncnc2c1ccn2C1CC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1OC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O.Cc1ncnc2c1ccn2C1OC2(CNC(Cc3ccc4cc(Br)c(Cl)nc4c3)C2)C(O)C1O.
What is the InChIKey of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)?
The InChIKey is IGYZCDRBVDXVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN5O2.2C24H23BrClN5O3/c1-13-17-4-5-32(24(17)30-12-29-13)20-10-25(22(34)21(20)33)9-16(28-11-25)6-14-2-3-15-8-18(26)23(27)31-19(15)7-14;2*1-12-16-4-5-31(22(16)29-11-28-12)23-19(32)20(33)24(34-23)9-15(27-10-24)6-13-2-3-14-8-17(25)21(26)30-18(14)7-13/h2-5,7-8,12,16,20-22,28,33-34H,6,9-11H2,1H3;2*2-5,7-8,11,15,19-20,23,27,32-33H,6,9-10H2,1H3.
What are the key properties of 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)?
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol) has a molecular weight of 1632.54 g/mol, XLogP of 10.56, 9 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol) is sourced from PubChem (CID 165001211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).