2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide

C28H31N7O3 — CID 176873196

About 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide

2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide (PubChem CID 176873196) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide
• PubChem CID: 176873196
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide
• SMILES: C[C@@H]1C[C@H](n2c(CC(=O)NC3CC(OCc4ccn(C)n4)C3)nc3cnc4ccc(C#N)cc4c32)CCO1
• InChI: InChI=1S/C28H31N7O3/c1-17-9-21(6-8-37-17)35-26(32-25-15-30-24-4-3-18(14-29)10-23(24)28(25)35)13-27(36)31-20-11-22(12-20)38-16-19-5-7-34(2)33-19/h3-5,7,10,15,17,20-22H,6,8-9,11-13,16H2,1-2H3,(H,31,36)/t17-,20?,21-,22?/m1/s1
• InChIKey: YQJAVTLWYYEQPK-KBCPNONKSA-N
• XLogP: 3.34
• TPSA: 119.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide?

The IUPAC name of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide (CID 176873196) is 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide.

What is the SMILES notation for 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide?

The canonical SMILES for 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide is C[C@@H]1C[C@H](n2c(CC(=O)NC3CC(OCc4ccn(C)n4)C3)nc3cnc4ccc(C#N)cc4c32)CCO1.

What is the InChIKey of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide?

The InChIKey is YQJAVTLWYYEQPK-KBCPNONKSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-17-9-21(6-8-37-17)35-26(32-25-15-30-24-4-3-18(14-29)10-23(24)28(25)35)13-27(36)31-20-11-22(12-20)38-16-19-5-7-34(2)33-19/h3-5,7,10,15,17,20-22H,6,8-9,11-13,16H2,1-2H3,(H,31,36)/t17-,20?,21-,22?/m1/s1.

What are the key properties of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide?

2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide has a molecular weight of 513.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-[(1-methylpyrazol-3-yl)methoxy]cyclobutyl]acetamide is sourced from PubChem (CID 176873196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).