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

C25H26ClN5O3 — CID 118022837

IUPAC[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1
InChIInChI=1S/C25H26ClN5O3/c1-14-5-9-19(15(2)28-14)25(32,21-12-27-30-31(21)3)17-8-10-20-18(11-17)22(26)23(24(29-20)33-4)34-13-16-6-7-16/h5,8-12,16,32H,6-7,13H2,1-4H3
InChIKeyCBXSOJBHACKWTH-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.11
Rot. Bonds7

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

[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022837) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118022837
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1
InChIInChI=1S/C25H26ClN5O3/c1-14-5-9-19(15(2)28-14)25(32,21-12-27-30-31(21)3)17-8-10-20-18(11-17)22(26)23(24(29-20)33-4)34-13-16-6-7-16/h5,8-12,16,32H,6-7,13H2,1-4H3
InChIKeyCBXSOJBHACKWTH-UHFFFAOYSA-N
XLogP4.11
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022837) is [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1.
What is the InChIKey of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is CBXSOJBHACKWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-14-5-9-19(15(2)28-14)25(32,21-12-27-30-31(21)3)17-8-10-20-18(11-17)22(26)23(24(29-20)33-4)34-13-16-6-7-16/h5,8-12,16,32H,6-7,13H2,1-4H3.
What are the key properties of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 479.97 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).