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

C30H33ClN8O2 — CID 118022267

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

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022267) has the molecular formula C30H33ClN8O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-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-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 118022267
• Molecular Formula: C30H33ClN8O2
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.24
• IUPAC Name: [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-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(n2cccn2)CC1
• InChI: InChI=1S/C30H33ClN8O2/c1-19-6-8-25(20(2)34-19)30(40,27-17-32-36-37(27)3)21-7-9-26-23(16-21)28(31)24(29(35-26)41-4)18-38-14-10-22(11-15-38)39-13-5-12-33-39/h5-9,12-13,16-17,22,40H,10-11,14-15,18H2,1-4H3
• InChIKey: ZYIMMJKAQGPSKH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-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-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022267) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-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-pyrazol-1-ylpiperidin-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-pyrazol-1-ylpiperidin-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(n2cccn2)CC1.

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

The InChIKey is ZYIMMJKAQGPSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O2/c1-19-6-8-25(20(2)34-19)30(40,27-17-32-36-37(27)3)21-7-9-26-23(16-21)28(31)24(29(35-26)41-4)18-38-14-10-22(11-15-38)39-13-5-12-33-39/h5-9,12-13,16-17,22,40H,10-11,14-15,18H2,1-4H3.

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

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 573.10 g/mol, XLogP of 4.35, 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-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).