[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C25H27ClN6O2 — CID 118031262

IUPAC[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESC=C(c1c(OC)nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c1Cl)N(C)C
InChIInChI=1S/C25H27ClN6O2/c1-14-8-10-19(15(2)28-14)25(33,21-13-27-30-32(21)6)17-9-11-20-18(12-17)23(26)22(16(3)31(4)5)24(29-20)34-7/h8-13,33H,3H2,1-2,4-7H3
InChIKeyZYYVVXPTCBKOTD-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.85
Rot. Bonds6

About [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118031262) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118031262
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESC=C(c1c(OC)nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c1Cl)N(C)C
InChIInChI=1S/C25H27ClN6O2/c1-14-8-10-19(15(2)28-14)25(33,21-13-27-30-32(21)6)17-9-11-20-18(12-17)23(26)22(16(3)31(4)5)24(29-20)34-7/h8-13,33H,3H2,1-2,4-7H3
InChIKeyZYYVVXPTCBKOTD-UHFFFAOYSA-N
XLogP3.85
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118031262) is [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is C=C(c1c(OC)nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c1Cl)N(C)C.
What is the InChIKey of [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is ZYYVVXPTCBKOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-14-8-10-19(15(2)28-14)25(33,21-13-27-30-32(21)6)17-9-11-20-18(12-17)23(26)22(16(3)31(4)5)24(29-20)34-7/h8-13,33H,3H2,1-2,4-7H3.
What are the key properties of [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 478.98 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118031262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).