4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C26H34N4O5 — CID 167089871

About 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 167089871) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 167089871
• Molecular Formula: C26H34N4O5
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.25
• IUPAC Name: 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(O)N1c2ccc3c(nc(CCc4nc(C)co4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C26H34N4O5/c1-15-14-35-23(27-15)13-12-22-28-24-19-9-4-16(2)29(26(33)34-3)20(19)10-11-21(24)30(22)18-7-5-17(6-8-18)25(31)32/h10-11,14,16-18,26,33H,4-9,12-13H2,1-3H3,(H,31,32)/t16-,17?,18?,26?/m0/s1
• InChIKey: XJFUQWSHWVTWBQ-WHDCLNJASA-N
• XLogP: 4.00
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 167089871) is 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(O)N1c2ccc3c(nc(CCc4nc(C)co4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.

What is the InChIKey of 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is XJFUQWSHWVTWBQ-WHDCLNJASA-N. The full InChI is InChI=1S/C26H34N4O5/c1-15-14-35-23(27-15)13-12-22-28-24-19-9-4-16(2)29(26(33)34-3)20(19)10-11-21(24)30(22)18-7-5-17(6-8-18)25(31)32/h10-11,14,16-18,26,33H,4-9,12-13H2,1-3H3,(H,31,32)/t16-,17?,18?,26?/m0/s1.

What are the key properties of 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-6-[hydroxy(methoxy)methyl]-7-methyl-2-[2-(4-methyl-1,3-oxazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167089871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).