[4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C27H30ClN7O3 — CID 118021824

IUPAC[4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1OCc1cc(C)nn1C
InChIInChI=1S/C27H30ClN7O3/c1-15-10-19(35(6)32-15)14-38-25-24(28)20-11-18(8-9-21(20)31-26(25)37-7)27(36,22-12-29-16(2)33(22)4)23-13-30-17(3)34(23)5/h8-13,36H,14H2,1-7H3
InChIKeyLRMITCOVQZHHAE-UHFFFAOYSA-N
MW536.04 g/mol
LogP3.89
Rot. Bonds7

About [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118021824) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118021824
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Name[4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1OCc1cc(C)nn1C
InChIInChI=1S/C27H30ClN7O3/c1-15-10-19(35(6)32-15)14-38-25-24(28)20-11-18(8-9-21(20)31-26(25)37-7)27(36,22-12-29-16(2)33(22)4)23-13-30-17(3)34(23)5/h8-13,36H,14H2,1-7H3
InChIKeyLRMITCOVQZHHAE-UHFFFAOYSA-N
XLogP3.89
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118021824) is [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1OCc1cc(C)nn1C.
What is the InChIKey of [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is LRMITCOVQZHHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-15-10-19(35(6)32-15)14-38-25-24(28)20-11-18(8-9-21(20)31-26(25)37-7)27(36,22-12-29-16(2)33(22)4)23-13-30-17(3)34(23)5/h8-13,36H,14H2,1-7H3.
What are the key properties of [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 536.04 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118021824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).