[4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C25H23ClN6O3S — CID 118022549

IUPAC[4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1nccs1
InChIInChI=1S/C25H23ClN6O3S/c1-14-5-7-18(15(2)29-14)25(33,20-12-28-31-32(20)3)16-6-8-19-17(11-16)22(26)23(24(30-19)34-4)35-13-21-27-9-10-36-21/h5-12,33H,13H2,1-4H3
InChIKeyDWBNKPODTICBHZ-UHFFFAOYSA-N
MW523.02 g/mol
LogP4.36
Rot. Bonds7

About [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022549) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118022549
Molecular FormulaC25H23ClN6O3S
Molecular Weight523.02 g/mol
Exact Mass522.12
IUPAC Name[4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1nccs1
InChIInChI=1S/C25H23ClN6O3S/c1-14-5-7-18(15(2)29-14)25(33,20-12-28-31-32(20)3)16-6-8-19-17(11-16)22(26)23(24(30-19)34-4)35-13-21-27-9-10-36-21/h5-12,33H,13H2,1-4H3
InChIKeyDWBNKPODTICBHZ-UHFFFAOYSA-N
XLogP4.36
TPSA108.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.02
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022549) is [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1nccs1.
What is the InChIKey of [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is DWBNKPODTICBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c1-14-5-7-18(15(2)29-14)25(33,20-12-28-31-32(20)3)16-6-8-19-17(11-16)22(26)23(24(30-19)34-4)35-13-21-27-9-10-36-21/h5-12,33H,13H2,1-4H3.
What are the key properties of [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 523.02 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-(1,3-thiazol-2-ylmethoxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).