[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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Related Compounds

[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031218
[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129303841
(R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 138805806
[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031205
(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 138805797
[4-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118022071
(4-chloro-2-methoxy-3-methylquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol
CID 118022530
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine
CID 118006095
[4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129035421
[3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129035468
(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 138805839
4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyl-1,2-dihydrotriazol-4-yl)methyl]-2-methoxy-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 138637494

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).