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

C28H33ClN6O2 — CID 118031205

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

[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118031205) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 118031205
• Molecular Formula: C28H33ClN6O2
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.24
• IUPAC Name: [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(C)CC1
• InChI: InChI=1S/C28H33ClN6O2/c1-17-10-12-35(13-11-17)16-22-26(29)21-14-20(7-9-24(21)32-27(22)37-5)28(36,25-15-30-33-34(25)4)23-8-6-18(2)31-19(23)3/h6-9,14-15,17,36H,10-13,16H2,1-5H3
• InChIKey: XDBQANQCAGZXOJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [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) is [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(C)CC1.

What is the InChIKey of [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is XDBQANQCAGZXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c1-17-10-12-35(13-11-17)16-22-26(29)21-14-20(7-9-24(21)32-27(22)37-5)28(36,25-15-30-33-34(25)4)23-8-6-18(2)31-19(23)3/h6-9,14-15,17,36H,10-13,16H2,1-5H3.

What are the key properties of [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 521.07 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118031205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).