(4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C26H28ClN5O2 — CID 118023050

IUPAC(4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C1CCCC1
InChIInChI=1S/C26H28ClN5O2/c1-15-9-11-20(16(2)29-15)26(33,22-14-28-31-32(22)3)18-10-12-21-19(13-18)24(27)23(25(30-21)34-4)17-7-5-6-8-17/h9-14,17,33H,5-8H2,1-4H3
InChIKeyFXALQDYOXKYAHX-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.98
Rot. Bonds5

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

(4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118023050) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118023050
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name(4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C1CCCC1
InChIInChI=1S/C26H28ClN5O2/c1-15-9-11-20(16(2)29-15)26(33,22-14-28-31-32(22)3)18-10-12-21-19(13-18)24(27)23(25(30-21)34-4)17-7-5-6-8-17/h9-14,17,33H,5-8H2,1-4H3
InChIKeyFXALQDYOXKYAHX-UHFFFAOYSA-N
XLogP4.98
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118023050) is (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C1CCCC1.
What is the InChIKey of (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is FXALQDYOXKYAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-15-9-11-20(16(2)29-15)26(33,22-14-28-31-32(22)3)18-10-12-21-19(13-18)24(27)23(25(30-21)34-4)17-7-5-6-8-17/h9-14,17,33H,5-8H2,1-4H3.
What are the key properties of (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
(4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 478.00 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-cyclopentyl-2-methoxyquinolin-6-yl)-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).