[4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C26H28ClN5O4 — CID 118022319

IUPAC[4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCOCC1
InChIInChI=1S/C26H28ClN5O4/c1-15-5-7-20(16(2)29-15)26(33,22-14-28-31-32(22)3)17-6-8-21-19(13-17)23(27)24(25(30-21)34-4)36-18-9-11-35-12-10-18/h5-8,13-14,18,33H,9-12H2,1-4H3
InChIKeySDBKXISCDRGYFI-UHFFFAOYSA-N
MW509.99 g/mol
LogP3.88
Rot. Bonds6

About [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022319) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118022319
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Name[4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCOCC1
InChIInChI=1S/C26H28ClN5O4/c1-15-5-7-20(16(2)29-15)26(33,22-14-28-31-32(22)3)17-6-8-21-19(13-17)23(27)24(25(30-21)34-4)36-18-9-11-35-12-10-18/h5-8,13-14,18,33H,9-12H2,1-4H3
InChIKeySDBKXISCDRGYFI-UHFFFAOYSA-N
XLogP3.88
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022319) is [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCOCC1.
What is the InChIKey of [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is SDBKXISCDRGYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-15-5-7-20(16(2)29-15)26(33,22-14-28-31-32(22)3)17-6-8-21-19(13-17)23(27)24(25(30-21)34-4)36-18-9-11-35-12-10-18/h5-8,13-14,18,33H,9-12H2,1-4H3.
What are the key properties of [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 509.99 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-(oxan-4-yloxy)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).